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.


  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

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