MMsINC Database Search


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MMsINC code: MMs02302060

Type: Neutral
Formula: C₁₅H₁₅ClN₂O

SMILES:

Clc1ccc(NC(=O)Nc2ccc(cc2C)C)cc1

InChI:

InChI=1/C15H15ClN2O/c1-10-3-8-14(11(2)9-10)18-15(19)17-13-6-4-12(16)5-7-13/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)=60.2329 kcal/mol

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

Topological Properties
Globularity: 0.0371174	Sterimol/B1: 2.44833	Sterimol/B2: 2.74885	Sterimol/B3: 3.10171
Sterimol/B4: 6.29171	Sterimol/L: 16.7028

Surface and Volume Properties
Accessible surface: 519.341	Positive charged surface: 275.752	Negative charged surface: 243.589	Volume: 259.625
Hydrophobic surface: 469.568	Hydrophilic surface: 49.773

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.