NPASS drugs

Drug Information

Drug ID:	NPD4030
Drug Name:
Molecular Formula:	C20H24N2
Canonical SMILES:	CN(CCC1=C([C@@H](c2ccccn2)C)c2c(C1)cccc2)C
Standard InCHI:	InChI=1S/C20H24N2/c1-15(19-10-6-7-12-21-19)20-17(11-13-22(2)3)14-16-8-4-5-9-18(16)20/h4-10,12,15H,11,13-14H2,1-3H3/t15-/m1/s1
Standard InCHIKey:	MVMQESMQSYOVGV-OAHLLOKOSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4030

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	601
0.1-0.2	4057
0.2-0.3	15068
0.3-0.4	6815
0.4-0.5	2030
0.5-0.6	1366
0.6-0.7	687
0.7-0.8	206
0.8-0.85	50
0.85-0.9	10
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8759	NPC315348
High Similarity	0.8759	NPC32002
High Similarity	0.8759	NPC316811
High Similarity	0.875	NPC314102
High Similarity	0.875	NPC251722
High Similarity	0.8661	NPC91958
High Similarity	0.8661	NPC143603
High Similarity	0.8583	NPC240136
High Similarity	0.8583	NPC471402
High Similarity	0.8583	NPC297486
Intermediate Similarity	0.8478	NPC150259
Intermediate Similarity	0.8473	NPC46358
Intermediate Similarity	0.8462	NPC182570
Intermediate Similarity	0.8462	NPC48564
Intermediate Similarity	0.8462	NPC265605
Intermediate Similarity	0.8451	NPC86288
Intermediate Similarity	0.8444	NPC282398
Intermediate Similarity	0.8409	NPC476322
Intermediate Similarity	0.8397	NPC329825
Intermediate Similarity	0.8333	NPC290094
Intermediate Similarity	0.8288	NPC470233
Intermediate Similarity	0.8286	NPC169433
Intermediate Similarity	0.8255	NPC56765
Intermediate Similarity	0.8248	NPC256893
Intermediate Similarity	0.8227	NPC73767
Intermediate Similarity	0.8219	NPC40070
Intermediate Similarity	0.8207	NPC470111
Intermediate Similarity	0.8175	NPC27802
Intermediate Similarity	0.8175	NPC69914
Intermediate Similarity	0.8169	NPC469783
Intermediate Similarity	0.8169	NPC469761
Intermediate Similarity	0.8169	NPC469784
Intermediate Similarity	0.8169	NPC469779
Intermediate Similarity	0.8169	NPC469768
Intermediate Similarity	0.8169	NPC469780
Intermediate Similarity	0.8169	NPC469767
Intermediate Similarity	0.8148	NPC169625
Intermediate Similarity	0.8148	NPC202957
Intermediate Similarity	0.8121	NPC51054
Intermediate Similarity	0.8112	NPC469766
Intermediate Similarity	0.8108	NPC138842
Intermediate Similarity	0.8102	NPC476131
Intermediate Similarity	0.8102	NPC329896
Intermediate Similarity	0.8102	NPC475105
Intermediate Similarity	0.8102	NPC475090
Intermediate Similarity	0.8099	NPC110126
Intermediate Similarity	0.8092	NPC90723
Intermediate Similarity	0.8085	NPC84911
Intermediate Similarity	0.8077	NPC476566
Intermediate Similarity	0.8074	NPC146373
Intermediate Similarity	0.8074	NPC245244
Intermediate Similarity	0.8074	NPC166424
Intermediate Similarity	0.8029	NPC89490
Intermediate Similarity	0.8015	NPC81561
Intermediate Similarity	0.8014	NPC96102
Intermediate Similarity	0.8014	NPC29886
Intermediate Similarity	0.8014	NPC261195
Intermediate Similarity	0.8013	NPC318065
Intermediate Similarity	0.8013	NPC206819
Intermediate Similarity	0.8	NPC27740
Intermediate Similarity	0.7986	NPC101165
Intermediate Similarity	0.7973	NPC53947
Intermediate Similarity	0.7972	NPC104483
Intermediate Similarity	0.7959	NPC201380
Intermediate Similarity	0.7959	NPC179787
Intermediate Similarity	0.7958	NPC105127
Intermediate Similarity	0.7947	NPC286427
Intermediate Similarity	0.7947	NPC129721
Intermediate Similarity	0.7939	NPC148140
Intermediate Similarity	0.7937	NPC76540
Intermediate Similarity	0.7937	NPC231655
Intermediate Similarity	0.7931	NPC20144
Intermediate Similarity	0.7917	NPC59084
Intermediate Similarity	0.7905	NPC321911
Intermediate Similarity	0.7895	NPC80681
Intermediate Similarity	0.7895	NPC41257
Intermediate Similarity	0.7891	NPC63545
Intermediate Similarity	0.7862	NPC63157
Intermediate Similarity	0.7862	NPC473868
Intermediate Similarity	0.7843	NPC44773
Intermediate Similarity	0.7843	NPC215584
Intermediate Similarity	0.7838	NPC469811
Intermediate Similarity	0.7826	NPC471313
Intermediate Similarity	0.7826	NPC471311
Intermediate Similarity	0.7823	NPC314372
Intermediate Similarity	0.7817	NPC198988
Intermediate Similarity	0.7808	NPC190296
Intermediate Similarity	0.7793	NPC279081
Intermediate Similarity	0.7793	NPC2949
Intermediate Similarity	0.777	NPC288838
Intermediate Similarity	0.7748	NPC325903
Intermediate Similarity	0.7742	NPC265100
Intermediate Similarity	0.7742	NPC478182
Intermediate Similarity	0.7733	NPC24678
Intermediate Similarity	0.7733	NPC33421
Intermediate Similarity	0.7733	NPC105818
Intermediate Similarity	0.773	NPC82295
Intermediate Similarity	0.7718	NPC477974
Intermediate Similarity	0.7704	NPC215519
Intermediate Similarity	0.7703	NPC285731
Intermediate Similarity	0.7687	NPC54102
Intermediate Similarity	0.7687	NPC162689
Intermediate Similarity	0.7671	NPC230002
Intermediate Similarity	0.7662	NPC477591
Intermediate Similarity	0.7658	NPC194411
Intermediate Similarity	0.7658	NPC116961
Intermediate Similarity	0.7651	NPC143872
Intermediate Similarity	0.7647	NPC476464
Intermediate Similarity	0.7643	NPC98187
Intermediate Similarity	0.7639	NPC325252
Intermediate Similarity	0.7634	NPC235843
Intermediate Similarity	0.7632	NPC469765
Intermediate Similarity	0.7632	NPC73952
Intermediate Similarity	0.7632	NPC25008
Intermediate Similarity	0.7632	NPC469760
Intermediate Similarity	0.7632	NPC200214
Intermediate Similarity	0.7632	NPC469763
Intermediate Similarity	0.7632	NPC469786
Intermediate Similarity	0.7632	NPC259644
Intermediate Similarity	0.7609	NPC122718
Intermediate Similarity	0.7606	NPC471322
Intermediate Similarity	0.7606	NPC324611
Intermediate Similarity	0.7603	NPC88097
Intermediate Similarity	0.76	NPC21605
Intermediate Similarity	0.76	NPC471957
Intermediate Similarity	0.7597	NPC236711
Intermediate Similarity	0.7597	NPC216643
Intermediate Similarity	0.7586	NPC65408
Intermediate Similarity	0.7584	NPC159856
Intermediate Similarity	0.7582	NPC211572
Intermediate Similarity	0.7582	NPC80597
Intermediate Similarity	0.7582	NPC75540
Intermediate Similarity	0.7582	NPC212376
Intermediate Similarity	0.7582	NPC70922
Intermediate Similarity	0.7564	NPC470203
Intermediate Similarity	0.7548	NPC293487
Intermediate Similarity	0.7535	NPC22079
Intermediate Similarity	0.7516	NPC37423
Intermediate Similarity	0.7516	NPC275305
Intermediate Similarity	0.75	NPC470204
Intermediate Similarity	0.75	NPC476454
Intermediate Similarity	0.75	NPC201634
Intermediate Similarity	0.7484	NPC193740
Intermediate Similarity	0.7484	NPC167635
Intermediate Similarity	0.7469	NPC280852
Intermediate Similarity	0.7468	NPC34844
Intermediate Similarity	0.746	NPC83987
Intermediate Similarity	0.7451	NPC470823
Intermediate Similarity	0.745	NPC477977
Intermediate Similarity	0.7436	NPC6436
Intermediate Similarity	0.7436	NPC92796
Intermediate Similarity	0.7436	NPC135141
Intermediate Similarity	0.7423	NPC68354
Intermediate Similarity	0.7421	NPC474561
Intermediate Similarity	0.7421	NPC478183
Intermediate Similarity	0.7421	NPC49954
Intermediate Similarity	0.7419	NPC469785
Intermediate Similarity	0.7405	NPC317105
Intermediate Similarity	0.7405	NPC478184
Intermediate Similarity	0.7403	NPC141926
Intermediate Similarity	0.7391	NPC82331
Intermediate Similarity	0.7389	NPC122141
Intermediate Similarity	0.7378	NPC176199
Intermediate Similarity	0.7378	NPC215795
Intermediate Similarity	0.7375	NPC201700
Intermediate Similarity	0.7372	NPC469762
Intermediate Similarity	0.7372	NPC469897
Intermediate Similarity	0.7362	NPC474958
Intermediate Similarity	0.7361	NPC475450
Intermediate Similarity	0.7355	NPC476219
Intermediate Similarity	0.7355	NPC476297
Intermediate Similarity	0.7351	NPC470440
Intermediate Similarity	0.7351	NPC469525
Intermediate Similarity	0.7347	NPC471312
Intermediate Similarity	0.7342	NPC225018
Intermediate Similarity	0.7342	NPC478185
Intermediate Similarity	0.7338	NPC216713
Intermediate Similarity	0.7329	NPC91895
Intermediate Similarity	0.7324	NPC278451
Intermediate Similarity	0.7315	NPC115611
Intermediate Similarity	0.7312	NPC56233
Intermediate Similarity	0.7312	NPC160105
Intermediate Similarity	0.7302	NPC213774
Intermediate Similarity	0.7296	NPC311276
Intermediate Similarity	0.7292	NPC475428
Intermediate Similarity	0.7279	NPC218268
Intermediate Similarity	0.7273	NPC248462
Intermediate Similarity	0.7267	NPC70949
Intermediate Similarity	0.7256	NPC203754
Intermediate Similarity	0.7256	NPC150048
Intermediate Similarity	0.7254	NPC250361
Intermediate Similarity	0.7254	NPC476140
Intermediate Similarity	0.725	NPC274229
Intermediate Similarity	0.7237	NPC204141
Intermediate Similarity	0.7233	NPC282231
Intermediate Similarity	0.7222	NPC32534
Intermediate Similarity	0.7222	NPC473587
Intermediate Similarity	0.7215	NPC221786
Intermediate Similarity	0.7215	NPC475990
Intermediate Similarity	0.7215	NPC474880

Drug Structure

NPD4030 OpenBabel08211704332D 22 24 0 0 1 0 0 0 0 0999 V2000 0.6180 1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1720 3.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1720 4.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7405 -0.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8745 -0.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3383 -1.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 -1.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7405 0.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0085 -0.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6473 -0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1720 3.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6720 4.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6666 2.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2872 1.1590 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8745 1.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6720 2.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0085 0.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2653 1.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 4.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 22 1 0 0 0 0 3 22 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 12 1 0 0 0 0 8 16 2 0 0 0 0 9 18 2 0 0 0 0 10 19 2 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 21 2 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 1 1 1 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 17 20 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001340
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	56972160
ChEBI
CAS Number

Drug Properties

Molecular Weight	292.19
ALogP	1.1512
MLogP	3.44
XLogP	5.137
HDA	2
HBD	0
Rotatable Bonds	8
TPSA	16.13
RO5 Violation	1