MMsINC Database Search


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MMsINC code: MMs01510349

Type: Neutral
Formula: C₁₇H₁₅FN₂O₂

SMILES:

Fc1ccc(cc1)C(=O)Nc1ccccc1C(=O)NC1CC1

InChI:

InChI=1/C17H15FN2O2/c18-12-7-5-11(6-8-12)16(21)20-15-4-2-1-3-14(15)17(22)19-13-9-10-13/h1-8,13H,9-10H2,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1375 kcal/mol

Physical Properties
Molecular Weight: 298.317 g/mol	logS: -4.34836	SlogP: 2.9702	Reactive groups: 0

Topological Properties
Globularity: 0.0345334	Sterimol/B1: 2.62594	Sterimol/B2: 2.9416	Sterimol/B3: 3.03222
Sterimol/B4: 8.45281	Sterimol/L: 14.5863

Surface and Volume Properties
Accessible surface: 548.455	Positive charged surface: 301.253	Negative charged surface: 247.202	Volume: 280.125
Hydrophobic surface: 442.499	Hydrophilic surface: 105.956

Pharmacophoric Properties
Hydrogen bond donors: 2	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.