MMsINC Database Search


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MMsINC code: MMs00731711

Type: Neutral
Formula: C₂₂H₁₅F₂NO

SMILES:

Fc1ccccc1C(=O)c1c2c(n(c1)Cc1ccc(F)cc1)cccc2

InChI:

InChI=1/C22H15F2NO/c23-16-11-9-15(10-12-16)13-25-14-19(17-5-2-4-8-21(17)25)22(26)18-6-1-3-7-20(18)24/h1-12,14H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1475 kcal/mol

Physical Properties
Molecular Weight: 347.364 g/mol	logS: -5.99946	SlogP: 5.4652	Reactive groups: 0

Topological Properties
Globularity: 0.12463	Sterimol/B1: 2.4556	Sterimol/B2: 3.12013	Sterimol/B3: 4.52734
Sterimol/B4: 9.92574	Sterimol/L: 14.4395

Surface and Volume Properties
Accessible surface: 579.791	Positive charged surface: 280.666	Negative charged surface: 293.346	Volume: 325.75
Hydrophobic surface: 536.44	Hydrophilic surface: 43.351

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.