NPASS drugs

Drug Information

Drug ID:	NPD1722
Drug Name:	Indalpine
Molecular Formula:	C15H20N2
Canonical SMILES:	N1CCC(CC1)CCc1c[nH]c2c1cccc2
Standard InCHI:	InChI=1S/C15H20N2/c1-2-4-15-14(3-1)13(11-17-15)6-5-12-7-9-16-10-8-12/h1-4,11-12,16-17H,5-10H2
Standard InCHIKey:	SADQVAVFGNTEOD-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1722

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	753
0.1-0.2	8507
0.2-0.3	13895
0.3-0.4	3930
0.4-0.5	1447
0.5-0.6	1068
0.6-0.7	758
0.7-0.8	363
0.8-0.85	74
0.85-0.9	62
0.9-0.95	29
0.95-1	4

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	0.9624	NPC96102
High Similarity	0.9556	NPC73767
High Similarity	0.9552	NPC105127
High Similarity	0.9552	NPC84911
High Similarity	0.9485	NPC469780
High Similarity	0.9485	NPC469779
High Similarity	0.9485	NPC469783
High Similarity	0.9485	NPC469761
High Similarity	0.9485	NPC469784
High Similarity	0.9485	NPC469768

Showing 1 to 10 of 200 entries

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Drug Structure

External Identifiers

TTD
DrugBank	DB08953
ChEMBL	CHEMBL276520
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	134939
CAS Number	63758-79-2

Drug Properties

Molecular Weight	228.16
ALogP	-1.3817
MLogP	2.89
XLogP	3.418
HDA	2
HBD	2
Rotatable Bonds	3
TPSA	27.82
RO5 Violation	0