NPASS drugs

Drug Information

Drug ID:	NPD5312
Drug Name:	Benzquinamide Hydrochloride
Molecular Formula:	C22H32N2O5.ClH
Canonical SMILES:	CCN(C(=O)C1CN2CCc3c(C2CC1OC(=O)C)cc(c(c3)OC)OC)CC.Cl
Standard InCHI:	InChI=1S/C22H32N2O5.ClH/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25;/h10-11,17-19H,6-9,12-13H2,1-5H3;1H
Standard InCHIKey:	KZLNXGBVFTWMPS-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5312

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	198
0.1-0.2	971
0.2-0.3	2967
0.3-0.4	8967
0.4-0.5	4081
0.5-0.6	11333
0.6-0.7	1910
0.7-0.8	435
0.8-0.85	27
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8596	NPC222524
Intermediate Similarity	0.8389	NPC477258
Intermediate Similarity	0.8362	NPC477259
Intermediate Similarity	0.8362	NPC169387
Intermediate Similarity	0.8295	NPC102760
Intermediate Similarity	0.8212	NPC208890
Intermediate Similarity	0.815	NPC474708
Intermediate Similarity	0.8137	NPC128019
Intermediate Similarity	0.8137	NPC136860
Intermediate Similarity	0.8137	NPC476567

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Drug Structure

NPD5312 OpenBabel08211706322D 30 31 0 0 1 0 0 0 0 0999 V2000 0.5000 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8301 -4.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0981 -4.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.4282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.0000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8509 -3.2270 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 14 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 6 23 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 24 1 0 0 0 0 10 15 2 0 0 0 0 10 20 1 0 0 0 0 11 16 2 0 0 0 0 11 21 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 0 0 0 0 14 25 2 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 18 24 1 0 0 0 0 19 29 1 0 0 0 0 20 21 2 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 22 23 1 0 0 0 0 22 26 2 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	404.23
ALogP	-0.3557
MLogP	3.11
XLogP	1.728
HDA	5
HBD	0
Rotatable Bonds	13
TPSA	68.31
RO5 Violation	0