MMsINC Database Search


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MMsINC code: MMs00598111

Type: Neutral
Formula: C₁₆H₁₇ClN₂O

SMILES:

Clc1ccc(NC(=O)Nc2ccc(cc2)C(C)C)cc1

InChI:

InChI=1/C16H17ClN2O/c1-11(2)12-3-7-14(8-4-12)18-16(20)19-15-9-5-13(17)6-10-15/h3-11H,1-2H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7874 kcal/mol

Physical Properties
Molecular Weight: 288.778 g/mol	logS: -5.4907	SlogP: 5.1074	Reactive groups: 0

Topological Properties
Globularity: 0.0434448	Sterimol/B1: 2.41755	Sterimol/B2: 3.33909	Sterimol/B3: 3.9828
Sterimol/B4: 4.60472	Sterimol/L: 17.7802

Surface and Volume Properties
Accessible surface: 545.896	Positive charged surface: 305.665	Negative charged surface: 240.231	Volume: 280.375
Hydrophobic surface: 444.193	Hydrophilic surface: 101.703

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.