NPASS drugs

Drug Information

Drug ID:	NPD4636
Drug Name:
Molecular Formula:	C21H27N
Canonical SMILES:	CC(N1CCC(CC1)(c1ccccc1)c1ccccc1)(C)C
Standard InCHI:	InChI=1S/C21H27N/c1-20(2,3)22-16-14-21(15-17-22,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13H,14-17H2,1-3H3
Standard InCHIKey:	QIHLUZAFSSMXHQ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4636

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	275
0.1-0.2	1457
0.2-0.3	7118
0.3-0.4	14052
0.4-0.5	6500
0.5-0.6	1250
0.6-0.7	195
0.7-0.8	39
0.8-0.85	3
0.85-0.9	1
0.9-0.95	0
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	0.875	NPC470926
Intermediate Similarity	0.8235	NPC231986
Intermediate Similarity	0.8065	NPC329430
Intermediate Similarity	0.8046	NPC104070
Intermediate Similarity	0.7938	NPC239854
Intermediate Similarity	0.7835	NPC474582
Intermediate Similarity	0.7753	NPC133162
Intermediate Similarity	0.7692	NPC60408
Intermediate Similarity	0.7647	NPC271642
Intermediate Similarity	0.7556	NPC169016
Intermediate Similarity	0.7529	NPC98976
Intermediate Similarity	0.7525	NPC167336
Intermediate Similarity	0.7525	NPC474695
Intermediate Similarity	0.7442	NPC139658
Intermediate Similarity	0.74	NPC291610
Intermediate Similarity	0.7391	NPC258046
Intermediate Similarity	0.7353	NPC473418
Intermediate Similarity	0.7312	NPC17497
Intermediate Similarity	0.7312	NPC305602
Intermediate Similarity	0.7253	NPC119677
Intermediate Similarity	0.725	NPC29680
Intermediate Similarity	0.725	NPC22786
Intermediate Similarity	0.7238	NPC65855
Intermediate Similarity	0.7238	NPC292758
Intermediate Similarity	0.7209	NPC122327
Intermediate Similarity	0.7209	NPC112609
Intermediate Similarity	0.7209	NPC113000
Intermediate Similarity	0.7195	NPC178527
Intermediate Similarity	0.7191	NPC159661
Intermediate Similarity	0.716	NPC113670
Intermediate Similarity	0.7159	NPC3190
Intermediate Similarity	0.7159	NPC290638
Intermediate Similarity	0.7159	NPC249018
Intermediate Similarity	0.7126	NPC276699
Intermediate Similarity	0.7125	NPC210849
Intermediate Similarity	0.7125	NPC246588
Intermediate Similarity	0.7108	NPC267443
Intermediate Similarity	0.7093	NPC244738
Intermediate Similarity	0.7079	NPC12857
Intermediate Similarity	0.7065	NPC474088
Intermediate Similarity	0.7059	NPC229235
Intermediate Similarity	0.7041	NPC322040
Intermediate Similarity	0.7021	NPC203076
Remote Similarity	0.6966	NPC98269
Remote Similarity	0.6966	NPC325662
Remote Similarity	0.6964	NPC264580
Remote Similarity	0.6941	NPC139416
Remote Similarity	0.6941	NPC246822
Remote Similarity	0.6941	NPC213570
Remote Similarity	0.6916	NPC158854
Remote Similarity	0.6914	NPC135924
Remote Similarity	0.6909	NPC246904
Remote Similarity	0.6897	NPC54269
Remote Similarity	0.6875	NPC36357
Remote Similarity	0.6875	NPC114327
Remote Similarity	0.6867	NPC32312
Remote Similarity	0.6867	NPC155172
Remote Similarity	0.6867	NPC291066
Remote Similarity	0.6867	NPC198023
Remote Similarity	0.686	NPC72670
Remote Similarity	0.6847	NPC473573
Remote Similarity	0.6829	NPC71009
Remote Similarity	0.6782	NPC135433
Remote Similarity	0.6782	NPC1008
Remote Similarity	0.6782	NPC87099
Remote Similarity	0.6782	NPC158028
Remote Similarity	0.6782	NPC193578
Remote Similarity	0.6782	NPC39799
Remote Similarity	0.6782	NPC280135
Remote Similarity	0.6782	NPC226999
Remote Similarity	0.6768	NPC473661
Remote Similarity	0.675	NPC120441
Remote Similarity	0.675	NPC300345
Remote Similarity	0.675	NPC65873
Remote Similarity	0.675	NPC212114
Remote Similarity	0.6747	NPC88566
Remote Similarity	0.6747	NPC45756
Remote Similarity	0.6744	NPC473206
Remote Similarity	0.6742	NPC307195
Remote Similarity	0.6739	NPC315216
Remote Similarity	0.6707	NPC310758
Remote Similarity	0.6707	NPC238023
Remote Similarity	0.6707	NPC248705
Remote Similarity	0.6707	NPC54368
Remote Similarity	0.6707	NPC150196
Remote Similarity	0.6667	NPC311242
Remote Similarity	0.6667	NPC219246
Remote Similarity	0.6667	NPC251490
Remote Similarity	0.6667	NPC263385
Remote Similarity	0.6667	NPC472258
Remote Similarity	0.6639	NPC252794
Remote Similarity	0.6636	NPC45033
Remote Similarity	0.6629	NPC258492
Remote Similarity	0.6629	NPC299134
Remote Similarity	0.6629	NPC96835
Remote Similarity	0.6627	NPC200745
Remote Similarity	0.6625	NPC269586
Remote Similarity	0.6625	NPC198841
Remote Similarity	0.6598	NPC473031
Remote Similarity	0.6596	NPC14326
Remote Similarity	0.6585	NPC147062
Remote Similarity	0.6566	NPC172128
Remote Similarity	0.6559	NPC475573
Remote Similarity	0.6559	NPC475289
Remote Similarity	0.6552	NPC200936
Remote Similarity	0.6548	NPC50266
Remote Similarity	0.6531	NPC12429
Remote Similarity	0.6531	NPC30445
Remote Similarity	0.6522	NPC245896
Remote Similarity	0.6522	NPC255345
Remote Similarity	0.6522	NPC66270
Remote Similarity	0.6517	NPC212463
Remote Similarity	0.6517	NPC1901
Remote Similarity	0.6512	NPC6107
Remote Similarity	0.65	NPC149436
Remote Similarity	0.65	NPC277704
Remote Similarity	0.6496	NPC314192
Remote Similarity	0.6496	NPC475915
Remote Similarity	0.6484	NPC110264
Remote Similarity	0.6476	NPC316797
Remote Similarity	0.6471	NPC108339
Remote Similarity	0.6471	NPC256452
Remote Similarity	0.6465	NPC176858
Remote Similarity	0.6465	NPC470877
Remote Similarity	0.6463	NPC8235
Remote Similarity	0.6463	NPC64270
Remote Similarity	0.6446	NPC478079
Remote Similarity	0.6442	NPC322598
Remote Similarity	0.6437	NPC22760
Remote Similarity	0.6429	NPC66517
Remote Similarity	0.6423	NPC126859
Remote Similarity	0.6423	NPC259665
Remote Similarity	0.6423	NPC89769
Remote Similarity	0.6413	NPC9796
Remote Similarity	0.6408	NPC471319
Remote Similarity	0.6408	NPC471320
Remote Similarity	0.64	NPC191444
Remote Similarity	0.64	NPC159178
Remote Similarity	0.64	NPC78041
Remote Similarity	0.64	NPC141139
Remote Similarity	0.64	NPC121872
Remote Similarity	0.64	NPC471307
Remote Similarity	0.64	NPC209764
Remote Similarity	0.64	NPC74936
Remote Similarity	0.6395	NPC113837
Remote Similarity	0.6395	NPC289915
Remote Similarity	0.6395	NPC36440
Remote Similarity	0.6393	NPC66177
Remote Similarity	0.6393	NPC8305
Remote Similarity	0.6393	NPC268763
Remote Similarity	0.6392	NPC3210
Remote Similarity	0.6386	NPC169110
Remote Similarity	0.6383	NPC50063
Remote Similarity	0.6373	NPC469330
Remote Similarity	0.6373	NPC474974
Remote Similarity	0.6372	NPC187036
Remote Similarity	0.6364	NPC297358
Remote Similarity	0.6353	NPC21211
Remote Similarity	0.6333	NPC307020
Remote Similarity	0.6333	NPC285394
Remote Similarity	0.633	NPC473498
Remote Similarity	0.6321	NPC228400
Remote Similarity	0.6321	NPC214200
Remote Similarity	0.6311	NPC303045
Remote Similarity	0.6311	NPC161972
Remote Similarity	0.6303	NPC109151
Remote Similarity	0.63	NPC298115
Remote Similarity	0.6293	NPC192209
Remote Similarity	0.6293	NPC313449
Remote Similarity	0.6289	NPC95429
Remote Similarity	0.6281	NPC79698
Remote Similarity	0.6279	NPC264470
Remote Similarity	0.6277	NPC272260
Remote Similarity	0.6263	NPC471638
Remote Similarity	0.626	NPC40488
Remote Similarity	0.625	NPC25565
Remote Similarity	0.6239	NPC220698
Remote Similarity	0.6239	NPC320656
Remote Similarity	0.6238	NPC316108
Remote Similarity	0.6216	NPC302790
Remote Similarity	0.6216	NPC77294
Remote Similarity	0.6214	NPC7067
Remote Similarity	0.6214	NPC71140
Remote Similarity	0.6214	NPC471309
Remote Similarity	0.6211	NPC184030
Remote Similarity	0.6211	NPC164449
Remote Similarity	0.621	NPC124802
Remote Similarity	0.6207	NPC470544
Remote Similarity	0.62	NPC262393
Remote Similarity	0.619	NPC473501
Remote Similarity	0.619	NPC313663
Remote Similarity	0.619	NPC475439
Remote Similarity	0.618	NPC5324
Remote Similarity	0.6179	NPC145754
Remote Similarity	0.6176	NPC245259
Remote Similarity	0.6176	NPC125226
Remote Similarity	0.6176	NPC226438
Remote Similarity	0.6176	NPC220596
Remote Similarity	0.6168	NPC469457
Remote Similarity	0.6167	NPC291027

Drug Structure

NPD4636 OpenBabel08211705262D 22 24 0 0 0 0 0 0 0 0999 V2000 -1.4400 -0.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9600 0.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7914 0.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2455 -1.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4142 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4142 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2455 -0.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4142 0.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5828 1.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5828 -1.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4142 -0.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5828 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7514 1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4400 -0.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4400 0.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4800 -0.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4800 0.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5828 -0.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7514 0.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9600 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9200 0.0000 0.0000 C 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 20 1 0 0 0 0 3 20 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 18 2 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005459
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	293.21
ALogP	1.2114
MLogP	3.66
XLogP	9.155
HDA	1
HBD	0
Rotatable Bonds	6
TPSA	3.24
RO5 Violation	1