NPASS drugs

Drug Information

Drug ID:	NPD2930
Drug Name:
Molecular Formula:	C18H20N6
Canonical SMILES:	c1ccc(cc1)c1ncc([nH]1)CN1CCN(CC1)c1ncccn1
Standard InCHI:	InChI=1S/C18H20N6/c1-2-5-15(6-3-1)17-21-13-16(22-17)14-23-9-11-24(12-10-23)18-19-7-4-8-20-18/h1-8,13H,9-12,14H2,(H,21,22)
Standard InCHIKey:	OTVQCHUIPJYASM-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2930

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	1163
0.1-0.2	11180
0.2-0.3	13092
0.3-0.4	2393
0.4-0.5	1316
0.5-0.6	1127
0.6-0.7	527
0.7-0.8	86
0.8-0.85	5
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	0.8529	NPC317054
Intermediate Similarity	0.8383	NPC470203
Intermediate Similarity	0.8323	NPC470204
Intermediate Similarity	0.8118	NPC469308
Intermediate Similarity	0.8107	NPC122141
Intermediate Similarity	0.8	NPC114209
Intermediate Similarity	0.787	NPC476219
Intermediate Similarity	0.7831	NPC63545
Intermediate Similarity	0.7811	NPC325903
Intermediate Similarity	0.7803	NPC317105

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Drug Structure

NPD2930 OpenBabel08211702562D 25 28 0 0 0 0 0 0 0 0999 V2000 7.4990 2.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0868 2.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5045 2.8385 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 7.6801 1.2205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0978 1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 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 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 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 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6856 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 0.2024 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 0.8660 1.5000 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 6.7788 -0.6636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 -0.0055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5575 0.6637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 15 2 0 0 0 0 6 15 1 0 0 0 0 7 19 1 0 0 0 0 8 20 2 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 24 1 0 0 0 0 13 16 2 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 15 17 1 0 0 0 0 16 22 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 22 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000898
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	188942
ChEBI
CAS Number

Drug Properties

Molecular Weight	320.17
ALogP	-0.336
MLogP	2.78
XLogP	2.978
HDA	6
HBD	1
Rotatable Bonds	4
TPSA	60.94
RO5 Violation	0