MMsINC Database Search


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MMsINC code: MMs02216012

Type: Neutral
Formula: C₁₅H₁₅ClN₂O

SMILES:

Clc1cc(NC(=O)Nc2cccc(C)c2C)ccc1

InChI:

InChI=1/C15H15ClN2O/c1-10-5-3-8-14(11(10)2)18-15(19)17-13-7-4-6-12(16)9-13/h3-9H,1-2H3,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2139 kcal/mol

Physical Properties
Molecular Weight: 274.751 g/mol	logS: -4.62073	SlogP: 4.60084	Reactive groups: 0

Topological Properties
Globularity: 0.0416996	Sterimol/B1: 2.94918	Sterimol/B2: 3.71576	Sterimol/B3: 3.81289
Sterimol/B4: 4.89417	Sterimol/L: 16.3055

Surface and Volume Properties
Accessible surface: 513.881	Positive charged surface: 268.045	Negative charged surface: 245.835	Volume: 260.75
Hydrophobic surface: 464.047	Hydrophilic surface: 49.834

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.