MMsINC Database Search


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MMsINC code: MMs00593552

Type: Neutral
Formula: C₁₅H₁₄Cl₂N₂O

SMILES:

Clc1cc(NC(=O)NCCc2ccccc2)ccc1Cl

InChI:

InChI=1/C15H14Cl2N2O/c16-13-7-6-12(10-14(13)17)19-15(20)18-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5245 kcal/mol

Physical Properties
Molecular Weight: 309.196 g/mol	logS: -4.72614	SlogP: 4.35757	Reactive groups: 0

Topological Properties
Globularity: 0.0476189	Sterimol/B1: 3.33882	Sterimol/B2: 3.44024	Sterimol/B3: 4.06306
Sterimol/B4: 4.4366	Sterimol/L: 18.0453

Surface and Volume Properties
Accessible surface: 551.714	Positive charged surface: 265.656	Negative charged surface: 286.058	Volume: 278.125
Hydrophobic surface: 484.567	Hydrophilic surface: 67.147

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.