MMsINC Database Search


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MMsINC code: MMs01347691

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₂

SMILES:

Clc1cc\2c(NC(=O)/C/2=C\c2ccc(N3CCOCC3)cc2)cc1

InChI:

InChI=1/C19H17ClN2O2/c20-14-3-6-18-16(12-14)17(19(23)21-18)11-13-1-4-15(5-2-13)22-7-9-24-10-8-22/h1-6,11-12H,7-10H2,(H,21,23)/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.25 kcal/mol

Physical Properties
Molecular Weight: 340.81 g/mol	logS: -4.94586	SlogP: 3.6693	Reactive groups: 0

Topological Properties
Globularity: 0.0390485	Sterimol/B1: 2.43227	Sterimol/B2: 3.31759	Sterimol/B3: 3.42473
Sterimol/B4: 5.98215	Sterimol/L: 17.54

Surface and Volume Properties
Accessible surface: 567.513	Positive charged surface: 346.064	Negative charged surface: 221.448	Volume: 311.875
Hydrophobic surface: 481.943	Hydrophilic surface: 85.57

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.