NPASS drugs

Drug Information

Drug ID:	NPD5658
Drug Name:	Oxypertine
Molecular Formula:	C23H29N3O2
Canonical SMILES:	COc1cc2c(cc1OC)[nH]c(c2CCN1CCN(CC1)c1ccccc1)C
Standard InCHI:	InChI=1S/C23H29N3O2/c1-17-19(20-15-22(27-2)23(28-3)16-21(20)24-17)9-10-25-11-13-26(14-12-25)18-7-5-4-6-8-18/h4-8,15-16,24H,9-14H2,1-3H3
Standard InCHIKey:	XCWPUUGSGHNIDZ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5658

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	458
0.1-0.2	2616
0.2-0.3	9919
0.3-0.4	4012
0.4-0.5	9390
0.5-0.6	2415
0.6-0.7	1583
0.7-0.8	409
0.8-0.85	69
0.85-0.9	17
0.9-0.95	2
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	0.9005	NPC135887
High Similarity	0.9005	NPC199277
High Similarity	0.8955	NPC280272
High Similarity	0.8802	NPC329747
High Similarity	0.8763	NPC223427
High Similarity	0.8737	NPC131017
High Similarity	0.8693	NPC316981
High Similarity	0.8667	NPC162484
High Similarity	0.8656	NPC84478
High Similarity	0.865	NPC471080

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD5658 OpenBabel08211708292D 29 32 0 0 0 0 0 0 0 0999 V2000 3.5085 2.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 -1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7980 -2.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9320 -2.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7980 -1.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0660 -2.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9320 -0.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 0.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6019 0.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3339 0.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4679 -0.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2000 0.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3339 -1.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6473 -0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7653 1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0660 -1.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8698 0.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9563 0.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2872 1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 2.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4679 0.3226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2000 -0.6774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 -1.6942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -0.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3804 2.9385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 27 1 0 0 0 0 3 28 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 18 2 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 26 1 0 0 0 0 15 20 2 0 0 0 0 15 22 1 0 0 0 0 16 21 2 0 0 0 0 16 23 1 0 0 0 0 17 19 2 0 0 0 0 17 24 1 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 24 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	379.23
ALogP	0.2555
MLogP	3.44
XLogP	3.934
HDA	3
HBD	1
Rotatable Bonds	9
TPSA	40.73
RO5 Violation	0