Drug Information

Drug ID:  NPD3550
Drug Name:  
Molecular Formula:  C19H24N2O
Canonical SMILES:  O=C1N(C[C@H]2c3c1cccc3CCC2)[C@@H]1CN2CCC1CC2
Standard InCHI:  InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17+/m0/s1
Standard InCHIKey:  CPZBLNMUGSZIPR-DOTOQJQBSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD3550

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
Intermediate Similarity 0.8062 NPC79698
Intermediate Similarity 0.7836 NPC473962
Intermediate Similarity 0.7761 NPC126458
Intermediate Similarity 0.7603 NPC473418
Intermediate Similarity 0.7481 NPC314192
Intermediate Similarity 0.7459 NPC167336
Intermediate Similarity 0.7339 NPC55529
Intermediate Similarity 0.7273 NPC27833
Intermediate Similarity 0.7154 NPC473573
Intermediate Similarity 0.7077 NPC246904
Intermediate Similarity 0.7034 NPC470926
Intermediate Similarity 0.7 NPC256452
Remote Similarity 0.6983 NPC17497
Remote Similarity 0.6983 NPC305602
Remote Similarity 0.6935 NPC239854
Remote Similarity 0.6815 NPC226143
Remote Similarity 0.6809 NPC179224
Remote Similarity 0.6732 NPC66936
Remote Similarity 0.6721 NPC329430
Remote Similarity 0.6667 NPC469560
Remote Similarity 0.6644 NPC471123
Remote Similarity 0.6618 NPC220698
Remote Similarity 0.6543 NPC63047
Remote Similarity 0.6543 NPC475248
Remote Similarity 0.6541 NPC73644
Remote Similarity 0.6532 NPC185208
Remote Similarity 0.6532 NPC219573
Remote Similarity 0.6519 NPC222029
Remote Similarity 0.6512 NPC474695
Remote Similarity 0.6507 NPC162417
Remote Similarity 0.6507 NPC316104
Remote Similarity 0.6496 NPC104070
Remote Similarity 0.648 NPC239185
Remote Similarity 0.6475 NPC257490
Remote Similarity 0.6475 NPC475915
Remote Similarity 0.6471 NPC239357
Remote Similarity 0.6467 NPC471164
Remote Similarity 0.6462 NPC45033
Remote Similarity 0.6457 NPC476993
Remote Similarity 0.6454 NPC192533
Remote Similarity 0.6454 NPC285394
Remote Similarity 0.6452 NPC260233
Remote Similarity 0.6452 NPC472880
Remote Similarity 0.6449 NPC291962
Remote Similarity 0.6449 NPC177684
Remote Similarity 0.6446 NPC418308
Remote Similarity 0.6429 NPC134882
Remote Similarity 0.6429 NPC49994
Remote Similarity 0.6423 NPC473661
Remote Similarity 0.6423 NPC470545
Remote Similarity 0.6423 NPC323420
Remote Similarity 0.6423 NPC153885
Remote Similarity 0.6415 NPC104345
Remote Similarity 0.6405 NPC313850
Remote Similarity 0.6403 NPC161956
Remote Similarity 0.6403 NPC258531
Remote Similarity 0.6403 NPC112373
Remote Similarity 0.64 NPC130251
Remote Similarity 0.6395 NPC266425
Remote Similarity 0.6389 NPC473322
Remote Similarity 0.6377 NPC470546
Remote Similarity 0.6371 NPC246757
Remote Similarity 0.6371 NPC71140
Remote Similarity 0.6371 NPC291070
Remote Similarity 0.6371 NPC238219
Remote Similarity 0.6364 NPC322433
Remote Similarity 0.6364 NPC267262
Remote Similarity 0.635 NPC285926
Remote Similarity 0.635 NPC470544
Remote Similarity 0.635 NPC315276
Remote Similarity 0.635 NPC14672
Remote Similarity 0.6349 NPC265220
Remote Similarity 0.6341 NPC133461
Remote Similarity 0.6333 NPC83214
Remote Similarity 0.6329 NPC478076
Remote Similarity 0.6328 NPC109514
Remote Similarity 0.6324 NPC33742
Remote Similarity 0.6312 NPC268534
Remote Similarity 0.6311 NPC325709
Remote Similarity 0.6299 NPC75724
Remote Similarity 0.6296 NPC194881
Remote Similarity 0.6294 NPC470343
Remote Similarity 0.6294 NPC472244
Remote Similarity 0.629 NPC155232
Remote Similarity 0.629 NPC188844
Remote Similarity 0.629 NPC1682
Remote Similarity 0.629 NPC59677
Remote Similarity 0.6286 NPC302169
Remote Similarity 0.6286 NPC200964
Remote Similarity 0.6284 NPC474473
Remote Similarity 0.6276 NPC150863
Remote Similarity 0.6266 NPC117032
Remote Similarity 0.626 NPC19256
Remote Similarity 0.626 NPC476198
Remote Similarity 0.626 NPC277277
Remote Similarity 0.6259 NPC257390
Remote Similarity 0.6259 NPC207428
Remote Similarity 0.6259 NPC53044
Remote Similarity 0.625 NPC57051
Remote Similarity 0.625 NPC119326
Remote Similarity 0.625 NPC276949
Remote Similarity 0.625 NPC475427
Remote Similarity 0.625 NPC35850
Remote Similarity 0.6242 NPC300299
Remote Similarity 0.6241 NPC71684
Remote Similarity 0.624 NPC289883
Remote Similarity 0.6235 NPC286994
Remote Similarity 0.6235 NPC222524
Remote Similarity 0.6233 NPC314431
Remote Similarity 0.6233 NPC472245
Remote Similarity 0.6233 NPC280807
Remote Similarity 0.6224 NPC222466
Remote Similarity 0.6224 NPC22746
Remote Similarity 0.6222 NPC181390
Remote Similarity 0.6212 NPC473498
Remote Similarity 0.6211 NPC113946
Remote Similarity 0.621 NPC284475
Remote Similarity 0.621 NPC103346
Remote Similarity 0.6198 NPC258046
Remote Similarity 0.6198 NPC160339
Remote Similarity 0.6198 NPC307
Remote Similarity 0.6196 NPC469741
Remote Similarity 0.619 NPC255447
Remote Similarity 0.6181 NPC101719
Remote Similarity 0.6164 NPC111428
Remote Similarity 0.6163 NPC470205
Remote Similarity 0.6154 NPC246412
Remote Similarity 0.6149 NPC84317
Remote Similarity 0.6144 NPC186284
Remote Similarity 0.6144 NPC470301
Remote Similarity 0.6144 NPC301760
Remote Similarity 0.6144 NPC22082
Remote Similarity 0.6139 NPC473329
Remote Similarity 0.6131 NPC139085
Remote Similarity 0.6131 NPC214626
Remote Similarity 0.6131 NPC242269
Remote Similarity 0.6131 NPC251212
Remote Similarity 0.6129 NPC173413
Remote Similarity 0.6122 NPC200589
Remote Similarity 0.6121 NPC472106
Remote Similarity 0.6119 NPC470252
Remote Similarity 0.6111 NPC474974
Remote Similarity 0.6111 NPC322040
Remote Similarity 0.6108 NPC472118
Remote Similarity 0.6107 NPC471829
Remote Similarity 0.6107 NPC472691
Remote Similarity 0.6107 NPC475939
Remote Similarity 0.6107 NPC474866
Remote Similarity 0.6098 NPC153308
Remote Similarity 0.6098 NPC157778
Remote Similarity 0.6096 NPC152850
Remote Similarity 0.6096 NPC89923
Remote Similarity 0.6096 NPC71933
Remote Similarity 0.6096 NPC105114
Remote Similarity 0.6096 NPC239990
Remote Similarity 0.6094 NPC472258
Remote Similarity 0.6087 NPC113099
Remote Similarity 0.6087 NPC473297
Remote Similarity 0.6077 NPC474582
Remote Similarity 0.6077 NPC472879
Remote Similarity 0.6076 NPC109787
Remote Similarity 0.6074 NPC154478
Remote Similarity 0.6074 NPC276085
Remote Similarity 0.6074 NPC158854
Remote Similarity 0.6065 NPC469537
Remote Similarity 0.6057 NPC135601
Remote Similarity 0.6057 NPC141612
Remote Similarity 0.6057 NPC17273
Remote Similarity 0.6056 NPC179605
Remote Similarity 0.6056 NPC279385
Remote Similarity 0.6053 NPC122553
Remote Similarity 0.605 NPC12936
Remote Similarity 0.605 NPC273033
Remote Similarity 0.6048 NPC113307
Remote Similarity 0.6048 NPC471651
Remote Similarity 0.6048 NPC298115
Remote Similarity 0.6047 NPC322598
Remote Similarity 0.6042 NPC474082
Remote Similarity 0.6042 NPC175726
Remote Similarity 0.6037 NPC225319
Remote Similarity 0.6031 NPC291610
Remote Similarity 0.6029 NPC143173
Remote Similarity 0.6027 NPC136453
Remote Similarity 0.6016 NPC43945
Remote Similarity 0.6016 NPC69057
Remote Similarity 0.6015 NPC143516
Remote Similarity 0.6014 NPC103292
Remote Similarity 0.6 NPC243756
Remote Similarity 0.6 NPC472101
Remote Similarity 0.6 NPC154602
Remote Similarity 0.6 NPC472120
Remote Similarity 0.5989 NPC169387
Remote Similarity 0.5989 NPC477259
Remote Similarity 0.5988 NPC214960
Remote Similarity 0.5988 NPC279527
Remote Similarity 0.5988 NPC472114
Remote Similarity 0.5988 NPC472115
Remote Similarity 0.5986 NPC305717
Remote Similarity 0.5985 NPC247976
Remote Similarity 0.5974 NPC315051

Drug Structure

External Identifiers

TTD   DNCL002790
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   148211
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  296.19
ALogP  -1.7838
MLogP  3.22
XLogP  3.702
HDA  3
HBD  0
Rotatable Bonds  1
TPSA  23.55
RO5 Violation  0