MMsINC Database Search


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MMsINC code: MMs02663112

Type: Neutral
Formula: C₁₄H₁₃FN₂O

SMILES:

Fc1ccccc1CC(=O)Nc1nccc(c1)C

InChI:

InChI=1/C14H13FN2O/c1-10-6-7-16-13(8-10)17-14(18)9-11-4-2-3-5-12(11)15/h2-8H,9H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8123 kcal/mol

Physical Properties
Molecular Weight: 244.269 g/mol	logS: -3.23836	SlogP: 2.71029	Reactive groups: 0

Topological Properties
Globularity: 0.0574361	Sterimol/B1: 3.30856	Sterimol/B2: 3.65496	Sterimol/B3: 3.70172
Sterimol/B4: 4.84282	Sterimol/L: 15.4618

Surface and Volume Properties
Accessible surface: 472.614	Positive charged surface: 295.221	Negative charged surface: 177.393	Volume: 233.75
Hydrophobic surface: 420.067	Hydrophilic surface: 52.547

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.