NPASS drugs

Drug Information

Drug ID:	NPD2916
Drug Name:	RS-2135
Molecular Formula:	C18H20N2O2
Canonical SMILES:	N[C@@H]1Cc2c3c(O)cccc3n3c2[C@@H]2[C@H]1CCC[C@@H]2CC3=O
Standard InCHI:	InChI=1S/C18H20N2O2/c19-12-8-11-17-13(5-2-6-14(17)21)20-15(22)7-9-3-1-4-10(12)16(9)18(11)20/h2,5-6,9-10,12,16,21H,1,3-4,7-8,19H2/t9-,10+,12-,16+/m1/s1
Standard InCHIKey:	OECDXEBJRAHXDW-HDINQQKLSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2916

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	341
0.1-0.2	1609
0.2-0.3	8296
0.3-0.4	6478
0.4-0.5	10095
0.5-0.6	2201
0.6-0.7	1511
0.7-0.8	356
0.8-0.85	3
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	0.8204	NPC330009
Intermediate Similarity	0.8131	NPC306376
Intermediate Similarity	0.8029	NPC469928
Intermediate Similarity	0.799	NPC270918
Intermediate Similarity	0.7937	NPC474409
Intermediate Similarity	0.7931	NPC476098
Intermediate Similarity	0.7902	NPC53344
Intermediate Similarity	0.7867	NPC264285
Intermediate Similarity	0.7857	NPC152768
Intermediate Similarity	0.7857	NPC148183

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Drug Structure

NPD2916 OpenBabel08211702562D 25 29 0 0 1 0 0 0 0 0999 V2000 -2.9404 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4604 0.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3376 -1.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9947 -0.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6405 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4605 1.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8200 -1.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6396 1.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6402 -0.9464 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4597 0.4738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8195 1.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4595 1.4210 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8203 0.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6409 1.8936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -0.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6400 0.0003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8205 1.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8197 0.4735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2792 1.8945 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 1.6412 2.8402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8143 -1.4171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6641 2.7593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8357 1.1288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8756 3.3968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 5 13 1 0 0 0 0 6 14 2 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 3 1 1 0 0 0 9 16 1 0 0 0 0 10 4 1 1 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 2 0 0 0 0 12 19 1 6 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 17 1 0 0 0 0 14 21 1 0 0 0 0 15 20 1 0 0 0 0 15 22 2 0 0 0 0 16 18 1 1 0 0 0 18 20 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 21 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013593
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	296.15
ALogP	-2.2215
MLogP	3
XLogP	2.078
HDA	3
HBD	2
Rotatable Bonds	2
TPSA	68.25
RO5 Violation	0