ANALYTICONDISCOVERY-ZINC03838898

MMsINC code: MMs00026268

• Type: Neutral
• Formula: C₂₅H₂₆F₂N₆O₄
• SMILES: Fc1cc(F)ccc1NC(=O)NC1CC(N(C1)C(=O)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N
• InChI: InChI=1/C25H26F2N6O4/c1-13(34)33-12-16(30-25(37)32-20-7-6-15(26)9-18(20)27)10-22(33)24(36)31-21(23(28)35)8-14-11-29-19-5-3-2-4-17(14)19/h2-7,9,11,16,21-22,29H,8,10,12H2,1H3,(H2,28,35)(H,31,36)(H2,30,32,37)/t16-,21+,22-/m0/s1

Potential Energy
Epot(MMFF94)=97.4136 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 512.517 g/mol
• logS: -5.0131
• SlogP: 1.76977
• Reactive groups: 0

Topological Properties

• Globularity: 0.0624579
• Sterimol/B1: 2.48284
• Sterimol/B2: 3.10641
• Sterimol/B3: 5.6049
• Sterimol/B4: 11.7517
• Sterimol/L: 19.603

Surface and Volume Properties

• Accessible surface: 787.903
• Positive charged surface: 465.823
• Negative charged surface: 318.616
• Volume: 452.75
• Hydrophobic surface: 552.936
• Hydrophilic surface: 234.967

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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