MMsINC Database Search


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MMsINC code: MMs02855669

Type: Neutral
Formula: C₁₇H₁₆Cl₂N₂O₂

SMILES:

Clc1cccc(Cl)c1C(Nc1cc(ccc1C(=O)C)C)C(=O)N

InChI:

InChI=1/C17H16Cl2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.865 kcal/mol

Physical Properties
Molecular Weight: 351.233 g/mol	logS: -5.48257	SlogP: 4.23842	Reactive groups: 0

Topological Properties
Globularity: 0.104859	Sterimol/B1: 2.13569	Sterimol/B2: 3.78956	Sterimol/B3: 4.43334
Sterimol/B4: 8.7075	Sterimol/L: 13.9001

Surface and Volume Properties
Accessible surface: 548.819	Positive charged surface: 268.544	Negative charged surface: 280.275	Volume: 308.875
Hydrophobic surface: 451.499	Hydrophilic surface: 97.32

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.