MMsINC Database Search


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MMsINC code: MMs00919684

Type: Neutral
Formula: C₁₈H₁₅FN₂O₂

SMILES:

Fc1ccc(cc1)-c1onc(c1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C18H15FN2O2/c19-15-8-6-14(7-9-15)17-12-16(21-23-17)18(22)20-11-10-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4338 kcal/mol

Physical Properties
Molecular Weight: 310.328 g/mol	logS: -4.84981	SlogP: 3.45317	Reactive groups: 0

Topological Properties
Globularity: 0.0257383	Sterimol/B1: 3.27106	Sterimol/B2: 3.617	Sterimol/B3: 3.62105
Sterimol/B4: 4.29019	Sterimol/L: 20.476

Surface and Volume Properties
Accessible surface: 579.652	Positive charged surface: 300.744	Negative charged surface: 278.908	Volume: 289.75
Hydrophobic surface: 496.742	Hydrophilic surface: 82.91

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.