MMsINC Database Search


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MMsINC code: MMs00135293

Type: Neutral
Formula: C₁₅H₁₃ClN₂O

SMILES:

Clc1cc(NC(=O)N2CCc3c2cccc3)ccc1

InChI:

InChI=1/C15H13ClN2O/c16-12-5-3-6-13(10-12)17-15(19)18-9-8-11-4-1-2-7-14(11)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)=53.7141 kcal/mol

Physical Properties
Molecular Weight: 272.735 g/mol	logS: -4.06422	SlogP: 3.93457	Reactive groups: 0

Topological Properties
Globularity: 0.0233652	Sterimol/B1: 2.38667	Sterimol/B2: 3.3324	Sterimol/B3: 3.67534
Sterimol/B4: 5.50132	Sterimol/L: 14.8065

Surface and Volume Properties
Accessible surface: 492.474	Positive charged surface: 263.277	Negative charged surface: 229.197	Volume: 254.125
Hydrophobic surface: 462.743	Hydrophilic surface: 29.731

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.