MMsINC Database Search


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MMsINC code: MMs00189250

Type: Neutral
Formula: C₂₃H₁₈F₂N₂O₂

SMILES:

Fc1ccc(cc1)-c1nc([nH]c1-c1ccc(F)cc1)-c1cc(OC)cc(OC)c1

InChI:

InChI=1/C23H18F2N2O2/c1-28-19-11-16(12-20(13-19)29-2)23-26-21(14-3-7-17(24)8-4-14)22(27-23)15-5-9-18(25)10-6-15/h3-13H,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7315 kcal/mol

Physical Properties
Molecular Weight: 392.405 g/mol	logS: -8.15584	SlogP: 5.7061	Reactive groups: 0

Topological Properties
Globularity: 0.0281955	Sterimol/B1: 2.88239	Sterimol/B2: 3.41327	Sterimol/B3: 3.74452
Sterimol/B4: 8.14411	Sterimol/L: 15.8185

Surface and Volume Properties
Accessible surface: 650.816	Positive charged surface: 403.071	Negative charged surface: 247.745	Volume: 361.875
Hydrophobic surface: 610.055	Hydrophilic surface: 40.761

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.