COMGENEX-ZINC06677599

MMsINC code: MMs01180074

• Type: Neutral
• Formula: C₂₀H₂₄F₃N₃O
• SMILES: FC(F)(F)CN(Cc1nc([nH]c1)-c1ccccc1)C(=O)CC1CCCCC1
• InChI: InChI=1/C20H24F3N3O/c21-20(22,23)14-26(18(27)11-15-7-3-1-4-8-15)13-17-12-24-19(25-17)16-9-5-2-6-10-16/h2,5-6,9-10,12,15H,1,3-4,7-8,11,13-14H2,(H,24,25)

Potential Energy
Epot(MMFF94)=70.6344 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 379.426 g/mol
• logS: -6.634
• SlogP: 5.6243
• Reactive groups: 0

Topological Properties

• Globularity: 0.0867152
• Sterimol/B1: 2.15608
• Sterimol/B2: 3.78703
• Sterimol/B3: 5.58715
• Sterimol/B4: 7.35219
• Sterimol/L: 17.5756

Surface and Volume Properties

• Accessible surface: 633.244
• Positive charged surface: 384.95
• Negative charged surface: 248.294
• Volume: 350.375
• Hydrophobic surface: 477.755
• Hydrophilic surface: 155.489

Pharmacophoric Properties

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