MMsINC Database Search


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MMsINC code: MMs00995132

Type: Neutral
Formula: C₂₂H₁₇FN₂O₂

SMILES:

Fc1ccc(cc1)-c1oc2c(n1)cc(NC(=O)c1cc(C)c(cc1)C)cc2

InChI:

InChI=1/C22H17FN2O2/c1-13-3-4-16(11-14(13)2)21(26)24-18-9-10-20-19(12-18)25-22(27-20)15-5-7-17(23)8-6-15/h3-12H,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6302 kcal/mol

Physical Properties
Molecular Weight: 360.388 g/mol	logS: -7.91336	SlogP: 5.50304	Reactive groups: 0

Topological Properties
Globularity: 0.011083	Sterimol/B1: 2.35191	Sterimol/B2: 3.69074	Sterimol/B3: 4.623
Sterimol/B4: 5.53816	Sterimol/L: 20.5749

Surface and Volume Properties
Accessible surface: 637.451	Positive charged surface: 343.023	Negative charged surface: 294.428	Volume: 338.25
Hydrophobic surface: 561.536	Hydrophilic surface: 75.915

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.