Drug Information

Drug ID:  NPD4118
Drug Name:  
Molecular Formula:  C20H26N2O
Canonical SMILES:  CCC1CC2CN3C1C(C2)c1[nH]c2c(c1CC3)cc(cc2)OC
Standard InCHI:  InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3
Standard InCHIKey:  HSIBGVUMFOSJPD-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4118

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 0.9831 NPC329793
High Similarity 0.9462 NPC471304
High Similarity 0.9396 NPC329747
High Similarity 0.9211 NPC478074
High Similarity 0.9119 NPC96321
High Similarity 0.8989 NPC176127
High Similarity 0.8947 NPC475910
High Similarity 0.875 NPC92111
High Similarity 0.8711 NPC208284
High Similarity 0.8696 NPC76748
High Similarity 0.8663 NPC478078
High Similarity 0.8641 NPC296527
High Similarity 0.8636 NPC473041
High Similarity 0.8621 NPC311906
High Similarity 0.8585 NPC475720
High Similarity 0.8585 NPC474192
High Similarity 0.8579 NPC176538
High Similarity 0.8556 NPC307963
High Similarity 0.8542 NPC223427
High Similarity 0.8535 NPC469928
High Similarity 0.8511 NPC131017
Intermediate Similarity 0.8446 NPC162484
Intermediate Similarity 0.8424 NPC84478
Intermediate Similarity 0.8385 NPC249040
Intermediate Similarity 0.8384 NPC94157
Intermediate Similarity 0.8374 NPC280272
Intermediate Similarity 0.8368 NPC251090
Intermediate Similarity 0.8342 NPC242928
Intermediate Similarity 0.8341 NPC475816
Intermediate Similarity 0.8325 NPC476116
Intermediate Similarity 0.8308 NPC285558
Intermediate Similarity 0.8302 NPC477066
Intermediate Similarity 0.8265 NPC472111
Intermediate Similarity 0.8263 NPC478081
Intermediate Similarity 0.8263 NPC473540
Intermediate Similarity 0.8263 NPC478082
Intermediate Similarity 0.8263 NPC477067
Intermediate Similarity 0.8223 NPC193777
Intermediate Similarity 0.8214 NPC475070
Intermediate Similarity 0.8207 NPC88363
Intermediate Similarity 0.8187 NPC72211
Intermediate Similarity 0.8177 NPC70259
Intermediate Similarity 0.8159 NPC469592
Intermediate Similarity 0.8159 NPC471080
Intermediate Similarity 0.8154 NPC267423
Intermediate Similarity 0.8142 NPC189812
Intermediate Similarity 0.8142 NPC329688
Intermediate Similarity 0.8141 NPC201697
Intermediate Similarity 0.8135 NPC70956
Intermediate Similarity 0.8135 NPC243834
Intermediate Similarity 0.8125 NPC43787
Intermediate Similarity 0.8125 NPC205934
Intermediate Similarity 0.8118 NPC474798
Intermediate Similarity 0.8111 NPC17437
Intermediate Similarity 0.8098 NPC132642
Intermediate Similarity 0.8098 NPC472099
Intermediate Similarity 0.809 NPC476465
Intermediate Similarity 0.8081 NPC475841
Intermediate Similarity 0.8081 NPC300156
Intermediate Similarity 0.8081 NPC45190
Intermediate Similarity 0.8081 NPC474145
Intermediate Similarity 0.8079 NPC152768
Intermediate Similarity 0.8079 NPC330009
Intermediate Similarity 0.8079 NPC148183
Intermediate Similarity 0.8069 NPC266931
Intermediate Similarity 0.8061 NPC476044
Intermediate Similarity 0.8061 NPC232727
Intermediate Similarity 0.8053 NPC246700
Intermediate Similarity 0.8051 NPC128823
Intermediate Similarity 0.8042 NPC171171
Intermediate Similarity 0.8038 NPC157931
Intermediate Similarity 0.802 NPC472098
Intermediate Similarity 0.802 NPC135887
Intermediate Similarity 0.802 NPC48353
Intermediate Similarity 0.802 NPC199277
Intermediate Similarity 0.8019 NPC473105
Intermediate Similarity 0.801 NPC123976
Intermediate Similarity 0.801 NPC315957
Intermediate Similarity 0.801 NPC167860
Intermediate Similarity 0.8 NPC469594
Intermediate Similarity 0.799 NPC13880
Intermediate Similarity 0.798 NPC476138
Intermediate Similarity 0.798 NPC245816
Intermediate Similarity 0.796 NPC473181
Intermediate Similarity 0.7958 NPC128751
Intermediate Similarity 0.7951 NPC305984
Intermediate Similarity 0.7944 NPC295228
Intermediate Similarity 0.7941 NPC470549
Intermediate Similarity 0.7937 NPC204717
Intermediate Similarity 0.7933 NPC26850
Intermediate Similarity 0.7929 NPC475112
Intermediate Similarity 0.7929 NPC291535
Intermediate Similarity 0.7929 NPC475085
Intermediate Similarity 0.7927 NPC99666
Intermediate Similarity 0.7921 NPC199667
Intermediate Similarity 0.7917 NPC469497
Intermediate Similarity 0.7917 NPC106833
Intermediate Similarity 0.7902 NPC170114
Intermediate Similarity 0.7895 NPC314002
Intermediate Similarity 0.7892 NPC478080
Intermediate Similarity 0.7884 NPC220765
Intermediate Similarity 0.7867 NPC473185
Intermediate Similarity 0.7865 NPC26872
Intermediate Similarity 0.7854 NPC81939
Intermediate Similarity 0.7849 NPC312872
Intermediate Similarity 0.7843 NPC473180
Intermediate Similarity 0.7843 NPC316981
Intermediate Similarity 0.7828 NPC19872
Intermediate Similarity 0.7824 NPC329858
Intermediate Similarity 0.7822 NPC82548
Intermediate Similarity 0.782 NPC227908
Intermediate Similarity 0.7818 NPC475666
Intermediate Similarity 0.7811 NPC476106
Intermediate Similarity 0.7799 NPC280799
Intermediate Similarity 0.7789 NPC19679
Intermediate Similarity 0.7788 NPC213530
Intermediate Similarity 0.7788 NPC193267
Intermediate Similarity 0.7778 NPC476041
Intermediate Similarity 0.7778 NPC304926
Intermediate Similarity 0.7773 NPC21638
Intermediate Similarity 0.7772 NPC53344
Intermediate Similarity 0.7766 NPC77555
Intermediate Similarity 0.7766 NPC153042
Intermediate Similarity 0.7761 NPC118832
Intermediate Similarity 0.7761 NPC470930
Intermediate Similarity 0.7761 NPC329708
Intermediate Similarity 0.7761 NPC165349
Intermediate Similarity 0.7761 NPC264166
Intermediate Similarity 0.7761 NPC274291
Intermediate Similarity 0.7761 NPC47059
Intermediate Similarity 0.7757 NPC475253
Intermediate Similarity 0.7756 NPC26679
Intermediate Similarity 0.7751 NPC477533
Intermediate Similarity 0.7751 NPC86078
Intermediate Similarity 0.7746 NPC314954
Intermediate Similarity 0.7745 NPC5145
Intermediate Similarity 0.7745 NPC11464
Intermediate Similarity 0.7739 NPC121772
Intermediate Similarity 0.7739 NPC11017
Intermediate Similarity 0.773 NPC317430
Intermediate Similarity 0.7725 NPC72980
Intermediate Similarity 0.7714 NPC310118
Intermediate Similarity 0.7711 NPC476098
Intermediate Similarity 0.7708 NPC94943
Intermediate Similarity 0.7704 NPC475190
Intermediate Similarity 0.7703 NPC473179
Intermediate Similarity 0.7696 NPC185782
Intermediate Similarity 0.7696 NPC469589
Intermediate Similarity 0.7689 NPC329982
Intermediate Similarity 0.7685 NPC180504
Intermediate Similarity 0.7672 NPC184964
Intermediate Similarity 0.7668 NPC204385
Intermediate Similarity 0.7664 NPC252251
Intermediate Similarity 0.7663 NPC118511
Intermediate Similarity 0.7656 NPC303658
Intermediate Similarity 0.7656 NPC46561
Intermediate Similarity 0.7656 NPC190007
Intermediate Similarity 0.7653 NPC133140
Intermediate Similarity 0.7653 NPC195268
Intermediate Similarity 0.765 NPC39370
Intermediate Similarity 0.765 NPC234197
Intermediate Similarity 0.7644 NPC206201
Intermediate Similarity 0.7641 NPC314333
Intermediate Similarity 0.764 NPC21605
Intermediate Similarity 0.7639 NPC473186
Intermediate Similarity 0.7639 NPC101543
Intermediate Similarity 0.7639 NPC469554
Intermediate Similarity 0.7629 NPC66083
Intermediate Similarity 0.7624 NPC475774
Intermediate Similarity 0.7621 NPC478083
Intermediate Similarity 0.7617 NPC473189
Intermediate Similarity 0.7609 NPC177404
Intermediate Similarity 0.7606 NPC474409
Intermediate Similarity 0.7606 NPC471294
Intermediate Similarity 0.7604 NPC212535
Intermediate Similarity 0.76 NPC476578
Intermediate Similarity 0.76 NPC476582
Intermediate Similarity 0.76 NPC287437
Intermediate Similarity 0.76 NPC4071
Intermediate Similarity 0.7598 NPC4687
Intermediate Similarity 0.7598 NPC249583
Intermediate Similarity 0.7593 NPC477531
Intermediate Similarity 0.7585 NPC264176
Intermediate Similarity 0.7581 NPC471762
Intermediate Similarity 0.758 NPC473183
Intermediate Similarity 0.7576 NPC276517
Intermediate Similarity 0.7562 NPC477019
Intermediate Similarity 0.7561 NPC470931
Intermediate Similarity 0.756 NPC183407
Intermediate Similarity 0.7557 NPC473868
Intermediate Similarity 0.7557 NPC63157
Intermediate Similarity 0.7557 NPC81175
Intermediate Similarity 0.7551 NPC95783
Intermediate Similarity 0.7548 NPC476287
Intermediate Similarity 0.7548 NPC39500
Intermediate Similarity 0.7547 NPC477532
Intermediate Similarity 0.7546 NPC209174
Intermediate Similarity 0.7536 NPC255110
Intermediate Similarity 0.7536 NPC187501
Intermediate Similarity 0.7535 NPC6215

Drug Structure

External Identifiers

TTD   DPR000010
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9821813
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  310.20
ALogP  -1.2608
MLogP  3.33
XLogP  3.58
HDA  2
HBD  1
Rotatable Bonds  4
TPSA  28.26
RO5 Violation  0