MMsINC Database Search


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MMsINC code: MMs01046513

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₂

SMILES:

Clc1cc(NC(=O)N2CCOc3c2cccc3)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4042 kcal/mol

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

Topological Properties
Globularity: 0.0218041	Sterimol/B1: 2.58422	Sterimol/B2: 2.84898	Sterimol/B3: 3.30886
Sterimol/B4: 7.43488	Sterimol/L: 14.6107

Surface and Volume Properties
Accessible surface: 493.299	Positive charged surface: 272.419	Negative charged surface: 220.88	Volume: 257.875
Hydrophobic surface: 454.82	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.