MMsINC Database Search


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MMsINC code: MMs00533996

Type: Neutral
Formula: C₂₂H₁₆Cl₂N₂O₂

SMILES:

Clc1ccc(Cl)cc1C(=O)Nc1cc(ccc1)-c1oc2cc(C)c(cc2n1)C

InChI:

InChI=1/C22H16Cl2N2O2/c1-12-8-19-20(9-13(12)2)28-22(26-19)14-4-3-5-16(10-14)25-21(27)17-11-15(23)6-7-18(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)=106.178 kcal/mol

Physical Properties
Molecular Weight: 411.288 g/mol	logS: -9.08696	SlogP: 6.67074	Reactive groups: 0

Topological Properties
Globularity: 0.0140623	Sterimol/B1: 2.63854	Sterimol/B2: 3.37481	Sterimol/B3: 3.97278
Sterimol/B4: 9.30647	Sterimol/L: 19.5093

Surface and Volume Properties
Accessible surface: 662.836	Positive charged surface: 314.856	Negative charged surface: 347.98	Volume: 368.25
Hydrophobic surface: 598.497	Hydrophilic surface: 64.339

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.