CHEMBLOCK-ZINC02366497

MMsINC code: MMs00531445

• Type: Neutral
• Formula: C₁₉H₂₂F₃N₃O₃
• SMILES: FC(F)(F)C1(NC(=O)N(CCc2ccccc2)C1=O)NC(=O)C1CCCCC1
• InChI: InChI=1/C19H22F3N3O3/c20-19(21,22)18(23-15(26)14-9-5-2-6-10-14)16(27)25(17(28)24-18)12-11-13-7-3-1-4-8-13/h1,3-4,7-8,14H,2,5-6,9-12H2,(H,23,26)(H,24,28)/t18-/m1/s1

Potential Energy
Epot(MMFF94)=57.6554 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 397.397 g/mol
• logS: -5.0299
• SlogP: 3.15587
• Reactive groups: 1

Topological Properties

• Globularity: 0.0511192
• Sterimol/B1: 3.07941
• Sterimol/B2: 3.10536
• Sterimol/B3: 4.48703
• Sterimol/B4: 6.43705
• Sterimol/L: 18.7823

Surface and Volume Properties

• Accessible surface: 624.08
• Positive charged surface: 365.351
• Negative charged surface: 258.729
• Volume: 344.75
• Hydrophobic surface: 442.68
• Hydrophilic surface: 181.4

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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