MMsINC Database Search


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MMsINC code: MMs02215540

Type: Neutral
Formula: C₁₄H₁₃ClN₂O

SMILES:

Clc1ccccc1NC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C14H13ClN2O/c1-10-6-8-11(9-7-10)16-14(18)17-13-5-3-2-4-12(13)15/h2-9H,1H3,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0104 kcal/mol

Physical Properties
Molecular Weight: 260.724 g/mol	logS: -4.46026	SlogP: 4.29242	Reactive groups: 0

Topological Properties
Globularity: 0.0329144	Sterimol/B1: 2.93906	Sterimol/B2: 3.11628	Sterimol/B3: 3.12864
Sterimol/B4: 5.44728	Sterimol/L: 15.4317

Surface and Volume Properties
Accessible surface: 488.882	Positive charged surface: 252.849	Negative charged surface: 236.033	Volume: 242.75
Hydrophobic surface: 438.109	Hydrophilic surface: 50.773

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.