MMsINC Database Search


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MMsINC code: MMs00920464

Type: Neutral
Formula: C₁₅H₁₇ClN₂O₂

SMILES:

Clc1cccc(NC(=O)c2noc(c2)CC(C)C)c1C

InChI:

InChI=1/C15H17ClN2O2/c1-9(2)7-11-8-14(18-20-11)15(19)17-13-6-4-5-12(16)10(13)3/h4-6,8-9H,7H2,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7077 kcal/mol

Physical Properties
Molecular Weight: 292.766 g/mol	logS: -4.5945	SlogP: 4.08719	Reactive groups: 0

Topological Properties
Globularity: 0.0350496	Sterimol/B1: 1.99785	Sterimol/B2: 3.0982	Sterimol/B3: 3.90779
Sterimol/B4: 6.71092	Sterimol/L: 17.2588

Surface and Volume Properties
Accessible surface: 535.097	Positive charged surface: 294.214	Negative charged surface: 240.883	Volume: 276.75
Hydrophobic surface: 430.206	Hydrophilic surface: 104.891

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