MMsINC Database Search


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MMsINC code: MMs00590167

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₂

SMILES:

Clc1ccccc1C(=O)Nc1ccccc1C(=O)N1CCCCC1

InChI:

InChI=1/C19H19ClN2O2/c20-16-10-4-2-8-14(16)18(23)21-17-11-5-3-9-15(17)19(24)22-12-6-1-7-13-22/h2-5,8-11H,1,6-7,12-13H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8071 kcal/mol

Physical Properties
Molecular Weight: 342.826 g/mol	logS: -4.88345	SlogP: 4.2184	Reactive groups: 0

Topological Properties
Globularity: 0.070793	Sterimol/B1: 2.63856	Sterimol/B2: 3.56834	Sterimol/B3: 3.74954
Sterimol/B4: 8.97093	Sterimol/L: 14.7872

Surface and Volume Properties
Accessible surface: 568.267	Positive charged surface: 329.379	Negative charged surface: 238.888	Volume: 323.25
Hydrophobic surface: 523.799	Hydrophilic surface: 44.468

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.