MMsINC Database Search


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MMsINC code: MMs00619453

Type: Neutral
Formula: C₁₇H₁₆F₂N₂O

SMILES:

Fc1cc(NC(=O)N2c3c(cc(F)cc3)CCC2C)ccc1

InChI:

InChI=1/C17H16F2N2O/c1-11-5-6-12-9-14(19)7-8-16(12)21(11)17(22)20-15-4-2-3-13(18)10-15/h2-4,7-11H,5-6H2,1H3,(H,20,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.325 kcal/mol

Physical Properties
Molecular Weight: 302.324 g/mol	logS: -4.44887	SlogP: 4.33797	Reactive groups: 0

Topological Properties
Globularity: 0.0293945	Sterimol/B1: 2.34501	Sterimol/B2: 2.79475	Sterimol/B3: 3.19559
Sterimol/B4: 8.89905	Sterimol/L: 13.9261

Surface and Volume Properties
Accessible surface: 499.068	Positive charged surface: 274.883	Negative charged surface: 224.185	Volume: 273.25
Hydrophobic surface: 458.48	Hydrophilic surface: 40.588

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.