MMsINC Database Search


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MMsINC code: MMs02672332

Type: Neutral
Formula: C₁₂H₁₅ClN₂O

SMILES:

Clc1ccc(NC(=O)N2CCCCC2)cc1

InChI:

InChI=1/C12H15ClN2O/c13-10-4-6-11(7-5-10)14-12(16)15-8-2-1-3-9-15/h4-7H,1-3,8-9H2,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6786 kcal/mol

Physical Properties
Molecular Weight: 238.718 g/mol	logS: -2.81064	SlogP: 3.3578	Reactive groups: 0

Topological Properties
Globularity: 0.0395491	Sterimol/B1: 2.49075	Sterimol/B2: 3.04984	Sterimol/B3: 3.11412
Sterimol/B4: 5.06674	Sterimol/L: 15.0345

Surface and Volume Properties
Accessible surface: 455.267	Positive charged surface: 277.704	Negative charged surface: 177.563	Volume: 224.875
Hydrophobic surface: 423.852	Hydrophilic surface: 31.415

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.