Drug Information

Drug ID:  NPD2244
Drug Name:  
Molecular Formula:  C16H26N2O
Canonical SMILES:  CC[N+](CC(=Nc1c(C)cccc1C)O)(CC)CC
Standard InCHI:  InChI=1S/C16H26N2O/c1-6-18(7-2,8-3)12-15(19)17-16-13(4)10-9-11-14(16)5/h9-11H,6-8,12H2,1-5H3/p+1
Standard InCHIKey:  PYEBKOFMWAMBFV-UHFFFAOYSA-O
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2244

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 0.8454 NPC78154
Intermediate Similarity 0.76 NPC473031
Intermediate Similarity 0.7526 NPC307456
Intermediate Similarity 0.7451 NPC470877
Intermediate Similarity 0.7379 NPC209764
Intermediate Similarity 0.7379 NPC141139
Intermediate Similarity 0.7379 NPC121872
Intermediate Similarity 0.7379 NPC471307
Intermediate Similarity 0.7379 NPC78041
Intermediate Similarity 0.7379 NPC159178
Intermediate Similarity 0.7379 NPC74936
Intermediate Similarity 0.7374 NPC15839
Intermediate Similarity 0.7355 NPC283130
Intermediate Similarity 0.7355 NPC328683
Intermediate Similarity 0.7353 NPC111233
Intermediate Similarity 0.7273 NPC178681
Intermediate Similarity 0.7257 NPC164802
Intermediate Similarity 0.725 NPC316582
Intermediate Similarity 0.7182 NPC291610
Intermediate Similarity 0.717 NPC471309
Intermediate Similarity 0.7143 NPC192209
Intermediate Similarity 0.712 NPC476950
Intermediate Similarity 0.7107 NPC317564
Intermediate Similarity 0.7094 NPC187036
Intermediate Similarity 0.7094 NPC296163
Intermediate Similarity 0.7083 NPC264580
Intermediate Similarity 0.7083 NPC228515
Intermediate Similarity 0.7037 NPC25565
Intermediate Similarity 0.7034 NPC205652
Intermediate Similarity 0.7034 NPC470550
Intermediate Similarity 0.7019 NPC12429
Intermediate Similarity 0.701 NPC271642
Intermediate Similarity 0.7009 NPC476483
Intermediate Similarity 0.7 NPC313449
Remote Similarity 0.699 NPC203076
Remote Similarity 0.6984 NPC478079
Remote Similarity 0.6972 NPC473501
Remote Similarity 0.6972 NPC475439
Remote Similarity 0.6944 NPC303045
Remote Similarity 0.6944 NPC161972
Remote Similarity 0.6931 NPC14326
Remote Similarity 0.6923 NPC262295
Remote Similarity 0.6923 NPC471638
Remote Similarity 0.6917 NPC243162
Remote Similarity 0.6907 NPC98976
Remote Similarity 0.6893 NPC3210
Remote Similarity 0.6881 NPC471320
Remote Similarity 0.6881 NPC471319
Remote Similarity 0.6852 NPC469330
Remote Similarity 0.6833 NPC288232
Remote Similarity 0.6822 NPC245259
Remote Similarity 0.6822 NPC226438
Remote Similarity 0.6818 NPC311242
Remote Similarity 0.6797 NPC150863
Remote Similarity 0.6794 NPC313352
Remote Similarity 0.6777 NPC313673
Remote Similarity 0.6777 NPC147957
Remote Similarity 0.6744 NPC226662
Remote Similarity 0.6729 NPC316108
Remote Similarity 0.6729 NPC92689
Remote Similarity 0.6724 NPC37584
Remote Similarity 0.6698 NPC30445
Remote Similarity 0.6667 NPC184437
Remote Similarity 0.6667 NPC231986
Remote Similarity 0.6667 NPC276949
Remote Similarity 0.6667 NPC35850
Remote Similarity 0.6667 NPC202613
Remote Similarity 0.6667 NPC470926
Remote Similarity 0.6667 NPC471310
Remote Similarity 0.6667 NPC472258
Remote Similarity 0.6667 NPC471317
Remote Similarity 0.6667 NPC474430
Remote Similarity 0.6642 NPC122553
Remote Similarity 0.6641 NPC476689
Remote Similarity 0.6641 NPC476687
Remote Similarity 0.6641 NPC476685
Remote Similarity 0.6636 NPC108339
Remote Similarity 0.6636 NPC58674
Remote Similarity 0.6633 NPC299134
Remote Similarity 0.6615 NPC314431
Remote Similarity 0.6615 NPC472245
Remote Similarity 0.6615 NPC280807
Remote Similarity 0.6613 NPC177684
Remote Similarity 0.6613 NPC291962
Remote Similarity 0.6612 NPC33742
Remote Similarity 0.6609 NPC88267
Remote Similarity 0.6609 NPC194390
Remote Similarity 0.6609 NPC113326
Remote Similarity 0.6609 NPC224610
Remote Similarity 0.6579 NPC239854
Remote Similarity 0.6579 NPC329375
Remote Similarity 0.6574 NPC191444
Remote Similarity 0.6574 NPC172128
Remote Similarity 0.6571 NPC254798
Remote Similarity 0.6562 NPC325013
Remote Similarity 0.656 NPC161956
Remote Similarity 0.656 NPC258531
Remote Similarity 0.656 NPC112373
Remote Similarity 0.6552 NPC143516
Remote Similarity 0.6542 NPC262393
Remote Similarity 0.6538 NPC104070
Remote Similarity 0.6535 NPC12857
Remote Similarity 0.6532 NPC220698
Remote Similarity 0.6525 NPC302790
Remote Similarity 0.6504 NPC239357
Remote Similarity 0.6504 NPC470544
Remote Similarity 0.6496 NPC130898
Remote Similarity 0.6496 NPC474973
Remote Similarity 0.6496 NPC474804
Remote Similarity 0.6496 NPC45033
Remote Similarity 0.6496 NPC471447
Remote Similarity 0.6489 NPC9856
Remote Similarity 0.6481 NPC173991
Remote Similarity 0.6481 NPC176858
Remote Similarity 0.648 NPC226143
Remote Similarity 0.6479 NPC187951
Remote Similarity 0.6471 NPC83214
Remote Similarity 0.6466 NPC275467
Remote Similarity 0.6455 NPC108800
Remote Similarity 0.6452 NPC470545
Remote Similarity 0.6444 NPC325599
Remote Similarity 0.6438 NPC104345
Remote Similarity 0.6436 NPC325662
Remote Similarity 0.6436 NPC98269
Remote Similarity 0.6434 NPC474926
Remote Similarity 0.6429 NPC116519
Remote Similarity 0.6404 NPC12730
Remote Similarity 0.64 NPC81561
Remote Similarity 0.64 NPC470546
Remote Similarity 0.6393 NPC314141
Remote Similarity 0.6391 NPC207428
Remote Similarity 0.6391 NPC53044
Remote Similarity 0.6383 NPC472100
Remote Similarity 0.6381 NPC119677
Remote Similarity 0.6378 NPC475915
Remote Similarity 0.6378 NPC257490
Remote Similarity 0.6378 NPC215519
Remote Similarity 0.6377 NPC104483
Remote Similarity 0.6377 NPC316202
Remote Similarity 0.637 NPC300299
Remote Similarity 0.6364 NPC244738
Remote Similarity 0.6357 NPC317758
Remote Similarity 0.6357 NPC472103
Remote Similarity 0.6356 NPC327481
Remote Similarity 0.6348 NPC214200
Remote Similarity 0.6348 NPC228400
Remote Similarity 0.6348 NPC469457
Remote Similarity 0.6327 NPC219246
Remote Similarity 0.6321 NPC169016
Remote Similarity 0.632 NPC148140
Remote Similarity 0.632 NPC476566
Remote Similarity 0.6316 NPC316746
Remote Similarity 0.6308 NPC472244
Remote Similarity 0.6308 NPC122718
Remote Similarity 0.6308 NPC470343
Remote Similarity 0.6306 NPC473661
Remote Similarity 0.6303 NPC172170
Remote Similarity 0.6301 NPC38736
Remote Similarity 0.6301 NPC207726
Remote Similarity 0.63 NPC66775
Remote Similarity 0.6299 NPC476990
Remote Similarity 0.6299 NPC200964
Remote Similarity 0.6296 NPC305602
Remote Similarity 0.6296 NPC17497
Remote Similarity 0.6288 NPC101372
Remote Similarity 0.6286 NPC478040
Remote Similarity 0.6286 NPC314287
Remote Similarity 0.6273 NPC476160
Remote Similarity 0.6271 NPC474695
Remote Similarity 0.6268 NPC314372
Remote Similarity 0.6268 NPC478039
Remote Similarity 0.6268 NPC324445
Remote Similarity 0.626 NPC322433
Remote Similarity 0.626 NPC57051
Remote Similarity 0.626 NPC252794
Remote Similarity 0.6259 NPC477157
Remote Similarity 0.6259 NPC84317
Remote Similarity 0.6259 NPC477156
Remote Similarity 0.625 NPC124005
Remote Similarity 0.625 NPC71684
Remote Similarity 0.625 NPC473676
Remote Similarity 0.625 NPC77294
Remote Similarity 0.625 NPC202521
Remote Similarity 0.625 NPC37548
Remote Similarity 0.6242 NPC68650
Remote Similarity 0.6241 NPC314186
Remote Similarity 0.6241 NPC190296
Remote Similarity 0.624 NPC285926
Remote Similarity 0.624 NPC315276
Remote Similarity 0.624 NPC14672
Remote Similarity 0.6239 NPC325441
Remote Similarity 0.6239 NPC297532
Remote Similarity 0.6239 NPC164859
Remote Similarity 0.6232 NPC314102
Remote Similarity 0.6232 NPC150259
Remote Similarity 0.6232 NPC251722
Remote Similarity 0.6231 NPC290094
Remote Similarity 0.623 NPC475013
Remote Similarity 0.6228 NPC33168
Remote Similarity 0.6226 NPC474088

Drug Structure

External Identifiers

TTD   DNC001578
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   3925
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  263.21
ALogP  0.6148
MLogP  2.89
XLogP  3.667
HDA  2
HBD  1
Rotatable Bonds  12
TPSA  32.59
RO5 Violation  0