MMsINC Database Search


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MMsINC code: MMs00189249

Type: Neutral
Formula: C₂₂H₁₆F₂N₂O

SMILES:

Fc1ccc(cc1)-c1nc([nH]c1-c1ccc(F)cc1)-c1ccc(OC)cc1

InChI:

InChI=1/C22H16F2N2O/c1-27-19-12-6-16(7-13-19)22-25-20(14-2-8-17(23)9-3-14)21(26-22)15-4-10-18(24)11-5-15/h2-13H,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3503 kcal/mol

Physical Properties
Molecular Weight: 362.379 g/mol	logS: -8.10546	SlogP: 5.6975	Reactive groups: 0

Topological Properties
Globularity: 0.0313767	Sterimol/B1: 3.1678	Sterimol/B2: 3.20269	Sterimol/B3: 5.51259
Sterimol/B4: 6.40609	Sterimol/L: 17.1962

Surface and Volume Properties
Accessible surface: 613.92	Positive charged surface: 352.421	Negative charged surface: 261.499	Volume: 335.75
Hydrophobic surface: 583.532	Hydrophilic surface: 30.388

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.