MMsINC Database Search


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MMsINC code: MMs00228050

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5183 kcal/mol

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

Topological Properties
Globularity: 0.101482	Sterimol/B1: 3.03777	Sterimol/B2: 3.17418	Sterimol/B3: 4.81203
Sterimol/B4: 7.90664	Sterimol/L: 16.5526

Surface and Volume Properties
Accessible surface: 588.268	Positive charged surface: 269.797	Negative charged surface: 318.471	Volume: 319.25
Hydrophobic surface: 529.638	Hydrophilic surface: 58.63

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

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Ions/Tautomers related molecules: no related molecules available.