ANALYTICONDISCOVERY-ZINC04221902

MMsINC code: MMs00030296

• Type: Neutral
• Formula: C₂₆H₂₇F₃N₆O₄
• SMILES: FC(F)(F)c1nc(ncc1)N1CCC(CC1)C(=O)NC1CC2N(CC1)C(=O)N(C2=O)c1cc(ccc1)C(=O)C
• InChI: InChI=1/C26H27F3N6O4/c1-15(36)17-3-2-4-19(13-17)35-23(38)20-14-18(8-12-34(20)25(35)39)31-22(37)16-6-10-33(11-7-16)24-30-9-5-21(32-24)26(27,28)29/h2-5,9,13,16,18,20H,6-8,10-12,14H2,1H3,(H,31,37)/t18-,20-/m0/s1

Potential Energy
Epot(MMFF94)=125.709 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 544.534 g/mol
• logS: -5.53426
• SlogP: 3.3419
• Reactive groups: 0

Topological Properties

• Globularity: 0.0588969
• Sterimol/B1: 2.90706
• Sterimol/B2: 4.30964
• Sterimol/B3: 6.27032
• Sterimol/B4: 7.32775
• Sterimol/L: 22.8414

Surface and Volume Properties

• Accessible surface: 798.634
• Positive charged surface: 479.356
• Negative charged surface: 319.278
• Volume: 464.5
• Hydrophobic surface: 532.431
• Hydrophilic surface: 266.203

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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