NPASS drugs

Drug Information

Drug ID:	NPD3654
Drug Name:	Iprindole
Molecular Formula:	C19H28N2
Canonical SMILES:	CN(CCCn1c2CCCCCCc2c2c1cccc2)C
Standard InCHI:	InChI=1S/C19H28N2/c1-20(2)14-9-15-21-18-12-6-4-3-5-10-16(18)17-11-7-8-13-19(17)21/h7-8,11,13H,3-6,9-10,12,14-15H2,1-2H3
Standard InCHIKey:	PLIGPBGDXASWPX-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3654

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	608
0.1-0.2	6139
0.2-0.3	14103
0.3-0.4	5856
0.4-0.5	1778
0.5-0.6	1418
0.6-0.7	653
0.7-0.8	268
0.8-0.85	48
0.85-0.9	18
0.9-0.95	1
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	0.9015	NPC150259
High Similarity	0.8881	NPC104483
High Similarity	0.8815	NPC59084
High Similarity	0.8686	NPC20144
High Similarity	0.8613	NPC63157
High Similarity	0.8613	NPC473868
High Similarity	0.8603	NPC73767
High Similarity	0.8603	NPC110126
High Similarity	0.8582	NPC198988
High Similarity	0.8561	NPC22079

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Drug Structure

NPD3654 OpenBabel08211703112D 21 23 0 0 0 0 0 0 0 0999 V2000 0.0511 2.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 3.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3653 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3653 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6582 -2.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6582 0.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 -2.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9890 -1.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6582 -2.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 -2.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6582 0.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5823 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5962 2.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9271 2.8532 0.0000 N 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 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 10 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 19 21 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	284.23
ALogP	-0.8678
MLogP	3.33
XLogP	5.234
HDA	2
HBD	0
Rotatable Bonds	6
TPSA	8.17
RO5 Violation	1