MMsINC Database Search


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MMsINC code: MMs00283891

Type: Neutral
Formula: C₂₂H₁₆Cl₂N₂O₂

SMILES:

Clc1ccc(Cl)cc1C(=O)Nc1ccc(cc1)-c1oc2c(n1)cc(cc2C)C

InChI:

InChI=1/C22H16Cl2N2O2/c1-12-9-13(2)20-19(10-12)26-22(28-20)14-3-6-16(7-4-14)25-21(27)17-11-15(23)5-8-18(17)24/h3-11H,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.116 kcal/mol

Physical Properties
Molecular Weight: 411.288 g/mol	logS: -8.77351	SlogP: 6.67074	Reactive groups: 0

Topological Properties
Globularity: 0.00960389	Sterimol/B1: 2.90275	Sterimol/B2: 3.0798	Sterimol/B3: 3.66613
Sterimol/B4: 6.51664	Sterimol/L: 21.091

Surface and Volume Properties
Accessible surface: 674.831	Positive charged surface: 324.976	Negative charged surface: 349.856	Volume: 365.625
Hydrophobic surface: 612.245	Hydrophilic surface: 62.586

Pharmacophoric Properties
Hydrogen bond donors: 1	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.