MMsINC Database Search


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MMsINC code: MMs00851503

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₂

SMILES:

Clc1ccc(cc1)CNC(=O)c1noc2c1CCCC2

InChI:

InChI=1/C15H15ClN2O2/c16-11-7-5-10(6-8-11)9-17-15(19)14-12-3-1-2-4-13(12)20-18-14/h5-8H,1-4,9H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6238 kcal/mol

Physical Properties
Molecular Weight: 290.75 g/mol	logS: -3.92128	SlogP: 3.40314	Reactive groups: 0

Topological Properties
Globularity: 0.0542562	Sterimol/B1: 2.49455	Sterimol/B2: 3.25012	Sterimol/B3: 4.27915
Sterimol/B4: 4.82331	Sterimol/L: 17.5063

Surface and Volume Properties
Accessible surface: 520.834	Positive charged surface: 297.355	Negative charged surface: 223.479	Volume: 266.625
Hydrophobic surface: 443.71	Hydrophilic surface: 77.124

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.