MMsINC Database Search


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MMsINC code: MMs02675803

Type: Neutral
Formula: C₁₂H₁₇ClN₂O

SMILES:

Clc1cccc(C)c1NC(=O)NC(C)(C)C

InChI:

InChI=1/C12H17ClN2O/c1-8-6-5-7-9(13)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)=50.1783 kcal/mol

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

Topological Properties
Globularity: 0.102115	Sterimol/B1: 2.09625	Sterimol/B2: 3.09338	Sterimol/B3: 3.46794
Sterimol/B4: 7.15702	Sterimol/L: 13.3861

Surface and Volume Properties
Accessible surface: 456.228	Positive charged surface: 263.411	Negative charged surface: 192.817	Volume: 236.25
Hydrophobic surface: 364.928	Hydrophilic surface: 91.3

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.