MMsINC Database Search


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MMsINC code: MMs03077383

Type: Neutral
Formula: C₁₆H₁₄Cl₂N₂O₂

SMILES:

Clc1cccc(Cl)c1C(Nc1ccccc1C(=O)C)C(=O)N

InChI:

InChI=1/C16H14Cl2N2O2/c1-9(21)10-5-2-3-8-13(10)20-15(16(19)22)14-11(17)6-4-7-12(14)18/h2-8,15,20H,1H3,(H2,19,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.194 kcal/mol

Physical Properties
Molecular Weight: 337.206 g/mol	logS: -5.00865	SlogP: 3.93	Reactive groups: 0

Topological Properties
Globularity: 0.109729	Sterimol/B1: 2.48246	Sterimol/B2: 3.86812	Sterimol/B3: 4.1015
Sterimol/B4: 7.59702	Sterimol/L: 13.3402

Surface and Volume Properties
Accessible surface: 517.568	Positive charged surface: 246.243	Negative charged surface: 271.325	Volume: 291.375
Hydrophobic surface: 417.214	Hydrophilic surface: 100.354

Pharmacophoric Properties
Hydrogen bond donors: 2	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.