NPASS drugs

Drug Information

Drug ID:	NPD3140
Drug Name:	Dyclonine Hydrochloride
Molecular Formula:	C18H27NO2.ClH
Canonical SMILES:	CCCCOc1ccc(cc1)C(=O)CCN1CCCCC1.Cl
Standard InCHI:	"InChI=1S/C18H27NO2.ClH/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19;/h7-10H,2-6,11-15H2,1H3;1H"
Standard InCHIKey:	KNZADIMHVBBPOA-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3140

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	118302
0.1-0.2	91056
0.2-0.3	2336
0.3-0.4	43
0.4-0.5	2
0.5-0.6	1
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.5185	NPC469978

Drug Structure

NPD3140 OpenBabel08211702562D 22 22 0 0 0 0 0 0 0 0999 V2000 0.5000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0580 -5.1887 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 16 2 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 17 2 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 19 1 0 0 0 0 14 19 1 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 18 20 2 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	289.2
ALogP	-1.7122
MLogP	3.11
XLogP	3.751
HDA	2
HBD	0
Rotatable Bonds	9
TPSA	29.54
RO5 Violation	0