MMsINC Database Search


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MMsINC code: MMs02020799

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₂O

SMILES:

Clc1cc(Cl)ccc1C(=O)NCc1cc2cc([nH]c2cc1)C

InChI:

InChI=1/C17H14Cl2N2O/c1-10-6-12-7-11(2-5-16(12)21-10)9-20-17(22)14-4-3-13(18)8-15(14)19/h2-8,21H,9H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8248 kcal/mol

Physical Properties
Molecular Weight: 333.218 g/mol	logS: -5.37078	SlogP: 4.97952	Reactive groups: 0

Topological Properties
Globularity: 0.0671196	Sterimol/B1: 3.13309	Sterimol/B2: 3.54104	Sterimol/B3: 4.754
Sterimol/B4: 5.77907	Sterimol/L: 17.4776

Surface and Volume Properties
Accessible surface: 578.469	Positive charged surface: 269.096	Negative charged surface: 303.809	Volume: 296.625
Hydrophobic surface: 511.195	Hydrophilic surface: 67.274

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.