ANALYTICONDISCOVERY-ZINC04221899

MMsINC code: MMs00030294

• Type: Neutral
• Formula: C₂₇H₃₁F₃N₆O₃
• SMILES: FC(F)(F)c1nc(ncc1)N1CCC(CC1)C(=O)NC1CC2N(CC1)C(=O)N(C2=O)c1ccc(cc1)C(C)C
• InChI: InChI=1/C27H31F3N6O3/c1-16(2)17-3-5-20(6-4-17)36-24(38)21-15-19(10-14-35(21)26(36)39)32-23(37)18-8-12-34(13-9-18)25-31-11-7-22(33-25)27(28,29)30/h3-7,11,16,18-19,21H,8-10,12-15H2,1-2H3,(H,32,37)/t19-,21-/m0/s1

Potential Energy
Epot(MMFF94)=121.447 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 544.578 g/mol
• logS: -6.72635
• SlogP: 4.2627
• Reactive groups: 0

Topological Properties

• Globularity: 0.0374931
• Sterimol/B1: 3.96969
• Sterimol/B2: 4.36619
• Sterimol/B3: 5.92071
• Sterimol/B4: 6.1601
• Sterimol/L: 23.7806

Surface and Volume Properties

• Accessible surface: 819.373
• Positive charged surface: 519.117
• Negative charged surface: 300.257
• Volume: 482.125
• Hydrophobic surface: 555.188
• Hydrophilic surface: 264.185

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• 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