NPASS drugs

Drug Information

Drug ID:	NPD3385
Drug Name:	Mebhydrolin
Molecular Formula:	C19H20N2
Canonical SMILES:	CN1CCc2c(C1)c1ccccc1n2Cc1ccccc1
Standard InCHI:	InChI=1S/C19H20N2/c1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3
Standard InCHIKey:	FQQIIPAOSKSOJM-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3385

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	602
0.1-0.2	4893
0.2-0.3	13311
0.3-0.4	7578
0.4-0.5	1932
0.5-0.6	1417
0.6-0.7	777
0.7-0.8	289
0.8-0.85	68
0.85-0.9	20
0.9-0.95	3
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	0.9037	NPC104483
High Similarity	0.903	NPC314102
High Similarity	0.903	NPC251722
High Similarity	0.8978	NPC20144
High Similarity	0.8865	NPC40070
High Similarity	0.8832	NPC59084
High Similarity	0.881	NPC162689
High Similarity	0.881	NPC54102
High Similarity	0.8768	NPC63157
High Similarity	0.8768	NPC473868
High Similarity	0.875	NPC150259
High Similarity	0.8741	NPC198988
High Similarity	0.873	NPC81561
High Similarity	0.8696	NPC2949
High Similarity	0.8692	NPC122718
High Similarity	0.8681	NPC476219
High Similarity	0.8651	NPC148140
High Similarity	0.8623	NPC88097
High Similarity	0.8592	NPC21605
High Similarity	0.8552	NPC476297
High Similarity	0.854	NPC325252
High Similarity	0.8519	NPC475450
High Similarity	0.8504	NPC476566
Intermediate Similarity	0.8472	NPC33421
Intermediate Similarity	0.8444	NPC22079
Intermediate Similarity	0.8429	NPC115611
Intermediate Similarity	0.8421	NPC250361
Intermediate Similarity	0.84	NPC195507
Intermediate Similarity	0.84	NPC2165
Intermediate Similarity	0.8385	NPC215519
Intermediate Similarity	0.837	NPC473587
Intermediate Similarity	0.8357	NPC110126
Intermediate Similarity	0.8357	NPC73767
Intermediate Similarity	0.8333	NPC470111
Intermediate Similarity	0.8333	NPC46358
Intermediate Similarity	0.8321	NPC473930
Intermediate Similarity	0.8309	NPC475428
Intermediate Similarity	0.8298	NPC469779
Intermediate Similarity	0.8298	NPC469780
Intermediate Similarity	0.8298	NPC469768
Intermediate Similarity	0.8298	NPC469784
Intermediate Similarity	0.8298	NPC469783
Intermediate Similarity	0.8298	NPC469767
Intermediate Similarity	0.8298	NPC469761
Intermediate Similarity	0.8296	NPC473762
Intermediate Similarity	0.8288	NPC470233
Intermediate Similarity	0.8286	NPC169433
Intermediate Similarity	0.8255	NPC56765
Intermediate Similarity	0.8255	NPC475990
Intermediate Similarity	0.8255	NPC221786
Intermediate Similarity	0.8255	NPC474880
Intermediate Similarity	0.8248	NPC179365
Intermediate Similarity	0.8239	NPC469766
Intermediate Similarity	0.8231	NPC325903
Intermediate Similarity	0.8219	NPC53947
Intermediate Similarity	0.8214	NPC84911
Intermediate Similarity	0.8214	NPC105127
Intermediate Similarity	0.8212	NPC478182
Intermediate Similarity	0.8207	NPC179787
Intermediate Similarity	0.8207	NPC201380
Intermediate Similarity	0.82	NPC255229
Intermediate Similarity	0.82	NPC229173
Intermediate Similarity	0.82	NPC81229
Intermediate Similarity	0.8194	NPC470440
Intermediate Similarity	0.8169	NPC284635
Intermediate Similarity	0.8151	NPC321911
Intermediate Similarity	0.8143	NPC261195
Intermediate Similarity	0.8143	NPC96102
Intermediate Similarity	0.8143	NPC218268
Intermediate Similarity	0.8143	NPC29886
Intermediate Similarity	0.8138	NPC478186
Intermediate Similarity	0.8138	NPC288838
Intermediate Similarity	0.8138	NPC63545
Intermediate Similarity	0.8133	NPC6436
Intermediate Similarity	0.8121	NPC51054
Intermediate Similarity	0.812	NPC41174
Intermediate Similarity	0.8082	NPC469811
Intermediate Similarity	0.8079	NPC215584
Intermediate Similarity	0.8079	NPC44773
Intermediate Similarity	0.8069	NPC204141
Intermediate Similarity	0.8069	NPC469525
Intermediate Similarity	0.8067	NPC129721
Intermediate Similarity	0.8045	NPC265605
Intermediate Similarity	0.8045	NPC182570
Intermediate Similarity	0.8045	NPC48564
Intermediate Similarity	0.8042	NPC238499
Intermediate Similarity	0.8026	NPC194881
Intermediate Similarity	0.8013	NPC318065
Intermediate Similarity	0.8013	NPC206819
Intermediate Similarity	0.8013	NPC293487
Intermediate Similarity	0.8013	NPC477591
Intermediate Similarity	0.7974	NPC478184
Intermediate Similarity	0.7974	NPC317105
Intermediate Similarity	0.7972	NPC312092
Intermediate Similarity	0.7955	NPC91958
Intermediate Similarity	0.7947	NPC216643
Intermediate Similarity	0.7947	NPC286427
Intermediate Similarity	0.7945	NPC285731
Intermediate Similarity	0.7945	NPC86288
Intermediate Similarity	0.7945	NPC314372
Intermediate Similarity	0.7931	NPC190296
Intermediate Similarity	0.7917	NPC279081
Intermediate Similarity	0.7895	NPC41257
Intermediate Similarity	0.7885	NPC474897
Intermediate Similarity	0.7883	NPC476140
Intermediate Similarity	0.7879	NPC297486
Intermediate Similarity	0.7879	NPC240136
Intermediate Similarity	0.7879	NPC471402
Intermediate Similarity	0.7871	NPC478183
Intermediate Similarity	0.7867	NPC281094
Intermediate Similarity	0.7857	NPC21174
Intermediate Similarity	0.7857	NPC90723
Intermediate Similarity	0.7857	NPC271797
Intermediate Similarity	0.7857	NPC82295
Intermediate Similarity	0.7852	NPC24678
Intermediate Similarity	0.7852	NPC105818
Intermediate Similarity	0.7847	NPC316811
Intermediate Similarity	0.7847	NPC32002
Intermediate Similarity	0.7847	NPC315348
Intermediate Similarity	0.7838	NPC477134
Intermediate Similarity	0.7832	NPC125746
Intermediate Similarity	0.7829	NPC236711
Intermediate Similarity	0.7799	NPC280852
Intermediate Similarity	0.7793	NPC230002
Intermediate Similarity	0.7792	NPC478185
Intermediate Similarity	0.7792	NPC470203
Intermediate Similarity	0.7786	NPC69914
Intermediate Similarity	0.7785	NPC2272
Intermediate Similarity	0.7785	NPC37548
Intermediate Similarity	0.7778	NPC135141
Intermediate Similarity	0.7778	NPC92796
Intermediate Similarity	0.7771	NPC91895
Intermediate Similarity	0.777	NPC143872
Intermediate Similarity	0.7756	NPC56233
Intermediate Similarity	0.7755	NPC242556
Intermediate Similarity	0.7748	NPC469763
Intermediate Similarity	0.7748	NPC259644
Intermediate Similarity	0.7748	NPC200214
Intermediate Similarity	0.7748	NPC469786
Intermediate Similarity	0.7748	NPC200743
Intermediate Similarity	0.7748	NPC25008
Intermediate Similarity	0.7748	NPC469760
Intermediate Similarity	0.7748	NPC469765
Intermediate Similarity	0.7748	NPC73952
Intermediate Similarity	0.774	NPC277157
Intermediate Similarity	0.7737	NPC476322
Intermediate Similarity	0.7736	NPC329688
Intermediate Similarity	0.7736	NPC189812
Intermediate Similarity	0.7727	NPC122141
Intermediate Similarity	0.7727	NPC470204
Intermediate Similarity	0.7722	NPC82331
Intermediate Similarity	0.7718	NPC471957
Intermediate Similarity	0.7714	NPC476131
Intermediate Similarity	0.7703	NPC159856
Intermediate Similarity	0.7697	NPC75540
Intermediate Similarity	0.7697	NPC211572
Intermediate Similarity	0.7697	NPC212376
Intermediate Similarity	0.7697	NPC70922
Intermediate Similarity	0.7697	NPC80597
Intermediate Similarity	0.7688	NPC24594
Intermediate Similarity	0.7688	NPC472122
Intermediate Similarity	0.7687	NPC143603
Intermediate Similarity	0.7677	NPC225018
Intermediate Similarity	0.7669	NPC192209
Intermediate Similarity	0.7667	NPC187951
Intermediate Similarity	0.766	NPC282398
Intermediate Similarity	0.7658	NPC194411
Intermediate Similarity	0.7658	NPC32534
Intermediate Similarity	0.7647	NPC476464
Intermediate Similarity	0.764	NPC326575
Intermediate Similarity	0.7634	NPC187036
Intermediate Similarity	0.7632	NPC138842
Intermediate Similarity	0.7616	NPC148592
Intermediate Similarity	0.761	NPC158129
Intermediate Similarity	0.7609	NPC27740
Intermediate Similarity	0.7595	NPC317430
Intermediate Similarity	0.7595	NPC63751
Intermediate Similarity	0.7593	NPC133261
Intermediate Similarity	0.7591	NPC329825
Intermediate Similarity	0.7582	NPC38736
Intermediate Similarity	0.7582	NPC34844
Intermediate Similarity	0.7582	NPC470507
Intermediate Similarity	0.7578	NPC121903
Intermediate Similarity	0.7578	NPC474958
Intermediate Similarity	0.7566	NPC470823
Intermediate Similarity	0.7562	NPC161861
Intermediate Similarity	0.7562	NPC472123
Intermediate Similarity	0.755	NPC124005
Intermediate Similarity	0.7546	NPC15840
Intermediate Similarity	0.7546	NPC472105
Intermediate Similarity	0.7546	NPC187827
Intermediate Similarity	0.7536	NPC290094
Intermediate Similarity	0.7532	NPC285469
Intermediate Similarity	0.7532	NPC469785
Intermediate Similarity	0.7531	NPC234987
Intermediate Similarity	0.7519	NPC143156
Intermediate Similarity	0.7516	NPC275305
Intermediate Similarity	0.7516	NPC471579
Intermediate Similarity	0.7516	NPC141926
Intermediate Similarity	0.7516	NPC37423

Drug Structure

NPD3385 OpenBabel08211703112D 21 24 0 0 0 0 0 0 0 0999 V2000 3.3964 1.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1884 -1.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2898 -0.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3038 -1.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 -2.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8387 -2.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5065 0.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5205 -1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8389 -2.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8388 -1.4528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8390 1.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6776 1.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8386 0.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 0.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6219 -0.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8391 -1.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6779 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -0.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8388 0.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 1.4529 0.0000 N 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 1 20 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 15 2 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 10 18 2 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 21 1 0 0 0 0 19 21 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	276.16
ALogP	-0.1245
MLogP	3.33
XLogP	5.361
HDA	2
HBD	0
Rotatable Bonds	3
TPSA	8.17
RO5 Violation	1