NPASS drugs

Drug Information

Drug ID:	NPD3984
Drug Name:
Molecular Formula:	C20H23N3O2
Canonical SMILES:	CN1CC[C@@]2(C1N(C)c1c2cc(cc1)OC(=Nc1ccccc1)O)C
Standard InCHI:	InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18?,20-/m0/s1
Standard InCHIKey:	PBHFNBQPZCRWQP-IJHRGXPZSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3984

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	264
0.1-0.2	1271
0.2-0.3	7204
0.3-0.4	5372
0.4-0.5	10156
0.5-0.6	5353
0.6-0.7	1213
0.7-0.8	53
0.8-0.85	0
0.85-0.9	1
0.9-0.95	1
0.95-1	2

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	0.9737	NPC230942
High Similarity	0.9737	NPC315498
High Similarity	0.949	NPC85482
High Similarity	0.8875	NPC70172
Intermediate Similarity	0.7784	NPC469428
Intermediate Similarity	0.7765	NPC24954
Intermediate Similarity	0.7569	NPC21425
Intermediate Similarity	0.7407	NPC127178
Intermediate Similarity	0.7391	NPC473569
Intermediate Similarity	0.7391	NPC5630

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Drug Structure

NPD3984 OpenBabel08211704332D 26 29 0 0 1 0 0 0 0 0999 V2000 -0.4996 -2.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4931 -0.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0031 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8446 1.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9677 1.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8375 0.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0836 1.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9534 -0.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4306 -0.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6289 -0.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8147 -2.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6354 -1.8699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6158 -1.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0764 0.0851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4241 -1.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8141 -1.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8207 -0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8145 -0.4703 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.1851 -1.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 -1.8804 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1923 -0.4171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6288 -0.9404 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 -5.0621 -1.9484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3010 -1.9360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9462 -1.4462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 14 2 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 22 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 21 1 0 0 0 0 15 25 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 21 2 3 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 20 1 1 6 0 0 0 24 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC006356
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9905831
ChEBI
CAS Number

Drug Properties

Molecular Weight	337.18
ALogP	1.3718
MLogP	3.11
XLogP	5.223
HDA	4
HBD	1
Rotatable Bonds	7
TPSA	48.3
RO5 Violation	1