PUBCHEM-ZINC03017224

MMsINC code: MMs02980308

• Type: Neutral
• Formula: C₁₉H₂₃F₃N₄O₃
• SMILES: FC(F)(F)C1(NC(=O)N(Cc2cccnc2)C1=O)NC(=O)CCC1CCCCC1
• InChI: InChI=1/C19H23F3N4O3/c20-19(21,22)18(24-15(27)9-8-13-5-2-1-3-6-13)16(28)26(17(29)25-18)12-14-7-4-10-23-11-14/h4,7,10-11,13H,1-3,5-6,8-9,12H2,(H,24,27)(H,25,29)/t18-/m1/s1

Potential Energy
Epot(MMFF94)=56.171 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.412 g/mol
• logS: -5.05418
• SlogP: 3.555
• Reactive groups: 1

Topological Properties

• Globularity: 0.0490439
• Sterimol/B1: 3.65735
• Sterimol/B2: 3.70501
• Sterimol/B3: 4.16448
• Sterimol/B4: 5.14212
• Sterimol/L: 19.6785

Surface and Volume Properties

• Accessible surface: 641.133
• Positive charged surface: 425.361
• Negative charged surface: 215.772
• Volume: 356
• Hydrophobic surface: 433.643
• Hydrophilic surface: 207.49

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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