ANALYTICONDISCOVERY-ZINC05433959

MMsINC code: MMs00037853

• Type: Neutral
• Formula: C₂₅H₂₃F₃N₄O₄
• SMILES: FC(F)(F)c1ccc(cc1)C(=O)NC1C2OCC(Nc3nc(ccn3)-c3ccccc3OC)C2OC1
• InChI: InChI=1/C25H23F3N4O4/c1-34-20-5-3-2-4-16(20)17-10-11-29-24(31-17)32-19-13-36-21-18(12-35-22(19)21)30-23(33)14-6-8-15(9-7-14)25(26,27)28/h2-11,18-19,21-22H,12-13H2,1H3,(H,30,33)(H,29,31,32)/t18-,19-,21+,22+/m0/s1

Potential Energy
Epot(MMFF94)=138.028 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 500.477 g/mol
• logS: -6.71148
• SlogP: 3.8592
• Reactive groups: 0

Topological Properties

• Globularity: 0.0176668
• Sterimol/B1: 1.99598
• Sterimol/B2: 3.47782
• Sterimol/B3: 3.8517
• Sterimol/B4: 8.98024
• Sterimol/L: 23.3749

Surface and Volume Properties

• Accessible surface: 774.606
• Positive charged surface: 469.484
• Negative charged surface: 299.587
• Volume: 434.25
• Hydrophobic surface: 570.895
• Hydrophilic surface: 203.711

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0