MMsINC Database Search


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MMsINC code: MMs00588201

Type: Neutral
Formula: C₁₄H₁₃ClN₂O

SMILES:

Clc1ccc(NC(=O)N(C)c2ccccc2)cc1

InChI:

InChI=1/C14H13ClN2O/c1-17(13-5-3-2-4-6-13)14(18)16-12-9-7-11(15)8-10-12/h2-10H,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.077 kcal/mol

Physical Properties
Molecular Weight: 260.724 g/mol	logS: -3.88035	SlogP: 4.0083	Reactive groups: 0

Topological Properties
Globularity: 0.072155	Sterimol/B1: 1.969	Sterimol/B2: 3.38048	Sterimol/B3: 3.45676
Sterimol/B4: 6.47776	Sterimol/L: 15.5337

Surface and Volume Properties
Accessible surface: 484.268	Positive charged surface: 259.946	Negative charged surface: 224.321	Volume: 247.25
Hydrophobic surface: 454.903	Hydrophilic surface: 29.365

Pharmacophoric Properties
Hydrogen bond donors: 1	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.