MMsINC Database Search


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MMsINC code: MMs03467741

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₂

SMILES:

Clc1ccc(cc1)/C(=N\NC(=O)COc1cc(ccc1C)C)/C

InChI:

InChI=1/C18H19ClN2O2/c1-12-4-5-13(2)17(10-12)23-11-18(22)21-20-14(3)15-6-8-16(19)9-7-15/h4-10H,11H2,1-3H3,(H,21,22)/b20-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.116 kcal/mol

Physical Properties
Molecular Weight: 330.815 g/mol	logS: -5.28981	SlogP: 3.87604	Reactive groups: 0

Topological Properties
Globularity: 0.0244083	Sterimol/B1: 2.33359	Sterimol/B2: 3.36713	Sterimol/B3: 3.54447
Sterimol/B4: 7.9484	Sterimol/L: 15.7557

Surface and Volume Properties
Accessible surface: 616.62	Positive charged surface: 331.955	Negative charged surface: 284.665	Volume: 319.625
Hydrophobic surface: 550.454	Hydrophilic surface: 66.166

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.