MMsINC Database Search


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MMsINC code: MMs00850458

Type: Neutral
Formula: C₁₈H₁₅FN₂O₂

SMILES:

Fc1ccc(cc1)-c1onc(c1)C(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C18H15FN2O2/c1-2-12-3-9-15(10-4-12)20-18(22)16-11-17(23-21-16)13-5-7-14(19)8-6-13/h3-11H,2H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7344 kcal/mol

Physical Properties
Molecular Weight: 310.328 g/mol	logS: -5.83344	SlogP: 4.29537	Reactive groups: 0

Topological Properties
Globularity: 0.0140265	Sterimol/B1: 2.31892	Sterimol/B2: 3.69409	Sterimol/B3: 3.7422
Sterimol/B4: 4.20197	Sterimol/L: 20.1984

Surface and Volume Properties
Accessible surface: 566.764	Positive charged surface: 302.848	Negative charged surface: 263.916	Volume: 290.375
Hydrophobic surface: 466.446	Hydrophilic surface: 100.318

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.