MMsINC Database Search


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MMsINC code: MMs01046515

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₂

SMILES:

Clc1ccc(NC(=O)N2CCOc3c2cccc3)cc1

InChI:

InChI=1/C15H13ClN2O2/c16-11-5-7-12(8-6-11)17-15(19)18-9-10-20-14-4-2-1-3-13(14)18/h1-8H,9-10H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6747 kcal/mol

Physical Properties
Molecular Weight: 288.734 g/mol	logS: -4.07957	SlogP: 3.7709	Reactive groups: 0

Topological Properties
Globularity: 0.0210236	Sterimol/B1: 2.55855	Sterimol/B2: 2.62876	Sterimol/B3: 3.27111
Sterimol/B4: 7.4365	Sterimol/L: 15.7683

Surface and Volume Properties
Accessible surface: 493.156	Positive charged surface: 273.029	Negative charged surface: 220.127	Volume: 258.625
Hydrophobic surface: 454.677	Hydrophilic surface: 38.479

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.