MMsINC Database Search


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MMsINC code: MMs01408492

Type: Neutral
Formula: C₂₂H₁₈Cl₂N₂O₂

SMILES:

Clc1cccc(Cl)c1CC(=O)Nc1ccccc1C(=O)NCc1ccccc1

InChI:

InChI=1/C22H18Cl2N2O2/c23-18-10-6-11-19(24)17(18)13-21(27)26-20-12-5-4-9-16(20)22(28)25-14-15-7-2-1-3-8-15/h1-12H,13-14H2,(H,25,28)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.883 kcal/mol

Physical Properties
Molecular Weight: 413.304 g/mol	logS: -6.79895	SlogP: 5.37097	Reactive groups: 0

Topological Properties
Globularity: 0.0539105	Sterimol/B1: 3.32042	Sterimol/B2: 3.99933	Sterimol/B3: 4.70763
Sterimol/B4: 6.96246	Sterimol/L: 19.8121

Surface and Volume Properties
Accessible surface: 676.2	Positive charged surface: 326.016	Negative charged surface: 350.185	Volume: 374.25
Hydrophobic surface: 618.37	Hydrophilic surface: 57.83

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