MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02674704

Type: Neutral
Formula: C₁₄H₁₅ClN₂O₂

SMILES:

Clc1cc(NC(=O)N(Cc2occc2)C)ccc1C

InChI:

InChI=1/C14H15ClN2O2/c1-10-5-6-11(8-13(10)15)16-14(18)17(2)9-12-4-3-7-19-12/h3-8H,9H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9583 kcal/mol

Physical Properties
Molecular Weight: 278.739 g/mol	logS: -3.73643	SlogP: 4.17172	Reactive groups: 0

Topological Properties
Globularity: 0.0436791	Sterimol/B1: 2.98293	Sterimol/B2: 3.69351	Sterimol/B3: 4.05532
Sterimol/B4: 5.62298	Sterimol/L: 15.1939

Surface and Volume Properties
Accessible surface: 518.488	Positive charged surface: 287.276	Negative charged surface: 231.211	Volume: 260.25
Hydrophobic surface: 469.719	Hydrophilic surface: 48.769

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.