MMsINC Database Search


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MMsINC code: MMs00238644

Type: Neutral
Formula: C₁₉H₁₇F₂NO₂

SMILES:

Fc1ccc(cc1)C(=O)C1CCN(CC1)C(=O)c1ccc(F)cc1

InChI:

InChI=1/C19H17F2NO2/c20-16-5-1-13(2-6-16)18(23)14-9-11-22(12-10-14)19(24)15-3-7-17(21)8-4-15/h1-8,14H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4514 kcal/mol

Physical Properties
Molecular Weight: 329.346 g/mol	logS: -4.42309	SlogP: 3.6999	Reactive groups: 0

Topological Properties
Globularity: 0.0818498	Sterimol/B1: 2.29373	Sterimol/B2: 4.41708	Sterimol/B3: 4.65521
Sterimol/B4: 4.94124	Sterimol/L: 16.0628

Surface and Volume Properties
Accessible surface: 551.773	Positive charged surface: 296.084	Negative charged surface: 255.689	Volume: 301.25
Hydrophobic surface: 491.074	Hydrophilic surface: 60.699

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.