NPASS drugs

Drug Information

Drug ID:	NPD2999
Drug Name:	Desipramine Hydrochloride
Molecular Formula:	C18H22N2.ClH
Canonical SMILES:	CNCCCN1c2ccccc2CCc2c1cccc2.Cl
Standard InCHI:	InChI=1S/C18H22N2.ClH/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20;/h2-5,7-10,19H,6,11-14H2,1H3;1H
Standard InCHIKey:	XAEWZDYWZHIUCT-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2999

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	435
0.1-0.2	3566
0.2-0.3	11798
0.3-0.4	10018
0.4-0.5	3373
0.5-0.6	1296
0.6-0.7	358
0.7-0.8	41
0.8-0.85	5
0.85-0.9	0
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
Intermediate Similarity	0.8411	NPC291610
Intermediate Similarity	0.819	NPC313673
Intermediate Similarity	0.8151	NPC475915
Intermediate Similarity	0.8125	NPC302790
Intermediate Similarity	0.8036	NPC79618
Intermediate Similarity	0.7967	NPC252794
Intermediate Similarity	0.7966	NPC313449
Intermediate Similarity	0.7903	NPC145754
Intermediate Similarity	0.7778	NPC187036
Intermediate Similarity	0.7719	NPC434

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Drug Structure

NPD2999 OpenBabel08211702562D 22 23 0 0 0 0 0 0 0 0999 V2000 7.0691 -2.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9832 -3.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9832 -2.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9339 -1.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6474 -1.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1172 -4.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0633 -3.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1172 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9311 -1.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4693 -4.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 -4.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3805 -1.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6919 -1.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2512 -3.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0605 -3.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2512 -2.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 -2.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3361 -1.4749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4693 -2.3592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8078 -3.5142 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5586 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 4 2 0 0 0 0 2 7 1 0 0 0 0 3 5 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 2 0 0 0 0 8 16 2 0 0 0 0 9 17 2 0 0 0 0 10 18 2 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 18 20 1 0 0 0 0 19 22 1 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	266.18
ALogP	-0.4449
MLogP	3.22
XLogP	5.005
HDA	2
HBD	1
Rotatable Bonds	5
TPSA	15.27
RO5 Violation	1