NPASS drugs

Drug Information

Drug ID:	NPD3170
Drug Name:
Molecular Formula:	C18H30N2O2
Canonical SMILES:	CCCCN(CCCC)CCCOC(=O)c1ccc(cc1)N
Standard InCHI:	InChI=1S/C18H30N2O2/c1-3-5-12-20(13-6-4-2)14-7-15-22-18(21)16-8-10-17(19)11-9-16/h8-11H,3-7,12-15,19H2,1-2H3
Standard InCHIKey:	HQFWVSGBVLEQGA-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3170

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	122
0.1-0.2	1145
0.2-0.3	4071
0.3-0.4	8198
0.4-0.5	11487
0.5-0.6	5238
0.6-0.7	560
0.7-0.8	63
0.8-0.85	5
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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	0.9545	NPC319645
Intermediate Similarity	0.8309	NPC122235
Intermediate Similarity	0.8284	NPC226794
Intermediate Similarity	0.8214	NPC173295
Intermediate Similarity	0.8188	NPC314098
Intermediate Similarity	0.812	NPC150323
Intermediate Similarity	0.7956	NPC205946
Intermediate Similarity	0.7862	NPC242933
Intermediate Similarity	0.7785	NPC470971
Intermediate Similarity	0.7697	NPC314223
Intermediate Similarity	0.7639	NPC253476
Intermediate Similarity	0.7609	NPC26285
Intermediate Similarity	0.75	NPC472243
Intermediate Similarity	0.7483	NPC281104
Intermediate Similarity	0.7464	NPC130931
Intermediate Similarity	0.745	NPC43477
Intermediate Similarity	0.7447	NPC470343
Intermediate Similarity	0.7447	NPC472244
Intermediate Similarity	0.7445	NPC229353
Intermediate Similarity	0.74	NPC472241
Intermediate Similarity	0.7394	NPC322433
Intermediate Similarity	0.7394	NPC314278
Intermediate Similarity	0.7342	NPC61013
Intermediate Similarity	0.7342	NPC123241
Intermediate Similarity	0.7333	NPC57051
Intermediate Similarity	0.7325	NPC161827
Intermediate Similarity	0.7296	NPC193410
Intermediate Similarity	0.7262	NPC288305
Intermediate Similarity	0.7255	NPC472242
Intermediate Similarity	0.725	NPC248117
Intermediate Similarity	0.7241	NPC472245
Intermediate Similarity	0.7237	NPC308197
Intermediate Similarity	0.7205	NPC293458
Intermediate Similarity	0.719	NPC190945
Intermediate Similarity	0.7188	NPC63210
Intermediate Similarity	0.7188	NPC148468
Intermediate Similarity	0.7188	NPC243673
Intermediate Similarity	0.7188	NPC310403
Intermediate Similarity	0.7188	NPC263709
Intermediate Similarity	0.7188	NPC97380
Intermediate Similarity	0.7186	NPC186669
Intermediate Similarity	0.7176	NPC38262
Intermediate Similarity	0.7171	NPC301702
Intermediate Similarity	0.716	NPC189116
Intermediate Similarity	0.7143	NPC474058
Intermediate Similarity	0.7143	NPC226143
Intermediate Similarity	0.7133	NPC287358
Intermediate Similarity	0.7097	NPC259678
Intermediate Similarity	0.7086	NPC181527
Intermediate Similarity	0.7063	NPC63370
Intermediate Similarity	0.7063	NPC36836
Intermediate Similarity	0.7055	NPC150863
Intermediate Similarity	0.7054	NPC78701
Intermediate Similarity	0.7054	NPC35448
Intermediate Similarity	0.7034	NPC250476
Intermediate Similarity	0.703	NPC224970
Intermediate Similarity	0.703	NPC223595
Intermediate Similarity	0.703	NPC167724
Intermediate Similarity	0.7024	NPC264482
Intermediate Similarity	0.7024	NPC203202
Intermediate Similarity	0.7019	NPC211525
Intermediate Similarity	0.7019	NPC153694
Intermediate Similarity	0.7018	NPC470317
Intermediate Similarity	0.7012	NPC52059
Intermediate Similarity	0.7012	NPC470069
Intermediate Similarity	0.7007	NPC280807
Intermediate Similarity	0.7007	NPC314431
Intermediate Similarity	0.7006	NPC242000
Intermediate Similarity	0.7	NPC146351
Remote Similarity	0.6987	NPC478039
Remote Similarity	0.6977	NPC92754
Remote Similarity	0.6977	NPC471742
Remote Similarity	0.6977	NPC276775
Remote Similarity	0.6977	NPC249912
Remote Similarity	0.697	NPC301943
Remote Similarity	0.697	NPC474365
Remote Similarity	0.6968	NPC314186
Remote Similarity	0.6959	NPC231382
Remote Similarity	0.6943	NPC315829
Remote Similarity	0.6941	NPC6974
Remote Similarity	0.6941	NPC218594
Remote Similarity	0.6941	NPC99043
Remote Similarity	0.6932	NPC22476
Remote Similarity	0.6923	NPC225060
Remote Similarity	0.6919	NPC159963
Remote Similarity	0.6914	NPC316405
Remote Similarity	0.6879	NPC97584
Remote Similarity	0.6871	NPC36495
Remote Similarity	0.6871	NPC307437
Remote Similarity	0.6871	NPC58827
Remote Similarity	0.6871	NPC72473
Remote Similarity	0.687	NPC325497
Remote Similarity	0.6855	NPC473329
Remote Similarity	0.6839	NPC322621
Remote Similarity	0.6836	NPC203628
Remote Similarity	0.6829	NPC27904
Remote Similarity	0.6822	NPC130398
Remote Similarity	0.6818	NPC70624
Remote Similarity	0.6807	NPC299582
Remote Similarity	0.6805	NPC298851
Remote Similarity	0.6805	NPC181138
Remote Similarity	0.6805	NPC191310
Remote Similarity	0.6805	NPC210415
Remote Similarity	0.6805	NPC21752
Remote Similarity	0.6805	NPC276993
Remote Similarity	0.6805	NPC293255
Remote Similarity	0.68	NPC160381
Remote Similarity	0.6797	NPC159722
Remote Similarity	0.678	NPC5630
Remote Similarity	0.678	NPC313293
Remote Similarity	0.6778	NPC303214
Remote Similarity	0.6776	NPC232600
Remote Similarity	0.6766	NPC472115
Remote Similarity	0.6766	NPC471652
Remote Similarity	0.6766	NPC472114
Remote Similarity	0.6761	NPC14994
Remote Similarity	0.6746	NPC249614
Remote Similarity	0.6744	NPC321211
Remote Similarity	0.6742	NPC118343
Remote Similarity	0.6742	NPC25401
Remote Similarity	0.6741	NPC269457
Remote Similarity	0.6727	NPC93653
Remote Similarity	0.6715	NPC469636
Remote Similarity	0.6715	NPC10251
Remote Similarity	0.6715	NPC17417
Remote Similarity	0.6711	NPC266425
Remote Similarity	0.6706	NPC73280
Remote Similarity	0.6692	NPC42211
Remote Similarity	0.6687	NPC472121
Remote Similarity	0.6687	NPC199737
Remote Similarity	0.6687	NPC99632
Remote Similarity	0.6687	NPC35510
Remote Similarity	0.6687	NPC282339
Remote Similarity	0.6687	NPC253667
Remote Similarity	0.6667	NPC214067
Remote Similarity	0.6667	NPC329338
Remote Similarity	0.6667	NPC196246
Remote Similarity	0.6667	NPC469726
Remote Similarity	0.6667	NPC278887
Remote Similarity	0.6667	NPC251854
Remote Similarity	0.6667	NPC285394
Remote Similarity	0.6667	NPC182131
Remote Similarity	0.6667	NPC177684
Remote Similarity	0.6667	NPC93084
Remote Similarity	0.6667	NPC291962
Remote Similarity	0.6648	NPC28510
Remote Similarity	0.6648	NPC473007
Remote Similarity	0.6648	NPC49184
Remote Similarity	0.6647	NPC313757
Remote Similarity	0.6647	NPC318183
Remote Similarity	0.6647	NPC292265
Remote Similarity	0.6646	NPC214239
Remote Similarity	0.6642	NPC172170
Remote Similarity	0.6642	NPC188895
Remote Similarity	0.6642	NPC56493
Remote Similarity	0.6628	NPC84347
Remote Similarity	0.6622	NPC325013
Remote Similarity	0.6621	NPC179605
Remote Similarity	0.6621	NPC279385
Remote Similarity	0.6621	NPC112373
Remote Similarity	0.6621	NPC161956
Remote Similarity	0.6621	NPC258531
Remote Similarity	0.6619	NPC476003
Remote Similarity	0.6619	NPC1082
Remote Similarity	0.6619	NPC305912
Remote Similarity	0.6618	NPC476198
Remote Similarity	0.6617	NPC203925
Remote Similarity	0.6608	NPC177261
Remote Similarity	0.6594	NPC474364
Remote Similarity	0.6585	NPC473297
Remote Similarity	0.6582	NPC478040
Remote Similarity	0.6581	NPC316574
Remote Similarity	0.6578	NPC268077
Remote Similarity	0.6578	NPC87714
Remote Similarity	0.6577	NPC65310
Remote Similarity	0.6576	NPC123395
Remote Similarity	0.6575	NPC103292
Remote Similarity	0.6571	NPC28368
Remote Similarity	0.6571	NPC82899
Remote Similarity	0.6571	NPC270699
Remote Similarity	0.6569	NPC119271
Remote Similarity	0.6568	NPC279527
Remote Similarity	0.6568	NPC214960
Remote Similarity	0.6561	NPC316202
Remote Similarity	0.6556	NPC477432
Remote Similarity	0.6547	NPC158854
Remote Similarity	0.6547	NPC174099
Remote Similarity	0.6543	NPC144691
Remote Similarity	0.6538	NPC198205
Remote Similarity	0.6538	NPC21483
Remote Similarity	0.6538	NPC135950
Remote Similarity	0.6525	NPC128368
Remote Similarity	0.6524	NPC478076
Remote Similarity	0.6524	NPC107287
Remote Similarity	0.6524	NPC207971
Remote Similarity	0.6522	NPC100863
Remote Similarity	0.651	NPC474926
Remote Similarity	0.6503	NPC245916
Remote Similarity	0.65	NPC473008
Remote Similarity	0.65	NPC474157

Drug Structure

NPD3170 OpenBabel08211702562D 24 24 0 0 0 0 0 0 0 0999 V2000 -6.9282 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 16 2 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 17 1 0 0 0 0 12 20 1 0 0 0 0 13 20 1 0 0 0 0 14 20 1 0 0 0 0 15 22 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011567
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	306.23
ALogP	-2.1188
MLogP	3
XLogP	4.235
HDA	4
HBD	1
Rotatable Bonds	15
TPSA	55.56
RO5 Violation	1