NPASS drugs

Drug Information

Drug ID:	NPD2921
Drug Name:
Molecular Formula:	C18H20N2O3
Canonical SMILES:	CCOC(=O)c1ncc2c(c1C)c1c(cccc1[nH]2)OC(C)C
Standard InCHI:	InChI=1S/C18H20N2O3/c1-5-22-18(21)17-11(4)15-13(9-19-17)20-12-7-6-8-14(16(12)15)23-10(2)3/h6-10,20H,5H2,1-4H3
Standard InCHIKey:	VMDUABMKBUKKPG-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2921

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	355
0.1-0.2	2376
0.2-0.3	9804
0.3-0.4	4426
0.4-0.5	10400
0.5-0.6	1776
0.6-0.7	1252
0.7-0.8	461
0.8-0.85	32
0.85-0.9	7
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

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9213	NPC260434
High Similarity	0.8848	NPC122436
High Similarity	0.8821	NPC118940
High Similarity	0.8756	NPC60621
High Similarity	0.8553	NPC148889
High Similarity	0.8551	NPC123839
High Similarity	0.8546	NPC101350
High Similarity	0.8502	NPC235685
Intermediate Similarity	0.8475	NPC258048
Intermediate Similarity	0.8458	NPC266249

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD2921 OpenBabel08211702562D 24 26 0 0 0 0 0 0 0 0999 V2000 -3.0358 0.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0247 4.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6660 3.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8401 2.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0874 0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0390 -0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1993 -0.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0392 0.9691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8395 -0.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6302 3.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8399 1.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3593 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6797 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1997 1.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6799 0.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3595 0.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8393 1.4550 0.0000 C 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 2.5197 -0.4853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5396 2.3770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 1.2536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1999 2.4236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5195 -1.4853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 10 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 5 22 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 12 1 0 0 0 0 8 14 2 0 0 0 0 9 13 2 0 0 0 0 9 19 1 0 0 0 0 10 23 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 20 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007303
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	115210
ChEBI
CAS Number

Drug Properties

Molecular Weight	312.15
ALogP	0.3813
MLogP	2.89
XLogP	3.18
HDA	4
HBD	1
Rotatable Bonds	9
TPSA	64.21
RO5 Violation	0