MMsINC Database Search


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MMsINC code: MMs02675444

Type: Neutral
Formula: C₁₂H₁₇ClN₂O

SMILES:

Clc1cc(NC(=O)NC(C)(C)C)c(cc1)C

InChI:

InChI=1/C12H17ClN2O/c1-8-5-6-9(13)7-10(8)14-11(16)15-12(2,3)4/h5-7H,1-4H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7108 kcal/mol

Physical Properties
Molecular Weight: 240.734 g/mol	logS: -3.30458	SlogP: 3.56842	Reactive groups: 0

Topological Properties
Globularity: 0.0694679	Sterimol/B1: 1.969	Sterimol/B2: 3.35537	Sterimol/B3: 3.51492
Sterimol/B4: 8.05235	Sterimol/L: 13.2253

Surface and Volume Properties
Accessible surface: 467.06	Positive charged surface: 268.296	Negative charged surface: 198.764	Volume: 235
Hydrophobic surface: 377.053	Hydrophilic surface: 90.007

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.