MMsINC Database Search


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MMsINC code: MMs01930000

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₂

SMILES:

Clc1ncc(cc1)COc1ccc(cc1OC)CNC1CC1

InChI:

InChI=1/C17H19ClN2O2/c1-21-16-8-12(9-19-14-4-5-14)2-6-15(16)22-11-13-3-7-17(18)20-10-13/h2-3,6-8,10,14,19H,4-5,9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.53 kcal/mol

Physical Properties
Molecular Weight: 318.804 g/mol	logS: -3.33383	SlogP: 4.1074	Reactive groups: 0

Topological Properties
Globularity: 0.0541185	Sterimol/B1: 2.38377	Sterimol/B2: 3.43291	Sterimol/B3: 3.67482
Sterimol/B4: 7.2308	Sterimol/L: 19.5143

Surface and Volume Properties
Accessible surface: 612.372	Positive charged surface: 390.044	Negative charged surface: 222.329	Volume: 309.625
Hydrophobic surface: 509.26	Hydrophilic surface: 103.112

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01930001
IBS-ZINC05206360