MMsINC Database Search


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

MMsINC code: MMs00228049

Type: Neutral
Formula: C₁₈H₁₆Cl₂N₂O₂

SMILES:

Clc1cc(NC(=O)C2CC(=O)N(C2)c2ccc(Cl)cc2)c(cc1)C

InChI:

InChI=1/C18H16Cl2N2O2/c1-11-2-3-14(20)9-16(11)21-18(24)12-8-17(23)22(10-12)15-6-4-13(19)5-7-15/h2-7,9,12H,8,10H2,1H3,(H,21,24)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3393 kcal/mol

Physical Properties
Molecular Weight: 363.244 g/mol	logS: -4.8937	SlogP: 4.29342	Reactive groups: 0

Topological Properties
Globularity: 0.0503948	Sterimol/B1: 2.23839	Sterimol/B2: 2.30755	Sterimol/B3: 4.53926
Sterimol/B4: 7.50976	Sterimol/L: 18.5063

Surface and Volume Properties
Accessible surface: 594.219	Positive charged surface: 280.013	Negative charged surface: 314.206	Volume: 320.5
Hydrophobic surface: 532.31	Hydrophilic surface: 61.909

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.