MMsINC Database Search


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MMsINC code: MMs02880358

Type: Neutral
Formula: C₁₇H₁₈Cl₂N₂O

SMILES:

Clc1ccc(Cl)cc1NC(=O)N(CCCC)c1ccccc1

InChI:

InChI=1/C17H18Cl2N2O/c1-2-3-11-21(14-7-5-4-6-8-14)17(22)20-16-12-13(18)9-10-15(16)19/h4-10,12H,2-3,11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9311 kcal/mol

Physical Properties
Molecular Weight: 337.25 g/mol	logS: -5.65884	SlogP: 5.832	Reactive groups: 0

Topological Properties
Globularity: 0.124808	Sterimol/B1: 2.4924	Sterimol/B2: 2.5274	Sterimol/B3: 4.90026
Sterimol/B4: 9.60103	Sterimol/L: 14.0196

Surface and Volume Properties
Accessible surface: 584.557	Positive charged surface: 293.713	Negative charged surface: 290.844	Volume: 315
Hydrophobic surface: 539.775	Hydrophilic surface: 44.782

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.