ANALYTICONDISCOVERY-ZINC04201009

MMsINC code: MMs00029719

• Type: Neutral
• Formula: C₂₇H₂₈F₂N₁₀O₅
• SMILES: Fc1cc(F)ccc1NC(=O)NC1CCN(C(=O)c2nccnc2)C1C(=O)NC(CCCNC(=O)c1nccnc1)C(=O)N
• InChI: InChI=1/C27H28F2N10O5/c28-15-3-4-17(16(29)12-15)37-27(44)38-18-5-11-39(26(43)21-14-32-8-10-34-21)22(18)25(42)36-19(23(30)40)2-1-6-35-24(41)20-13-31-7-9-33-20/h3-4,7-10,12-14,18-19,22H,1-2,5-6,11H2,(H2,30,40)(H,35,41)(H,36,42)(H2,37,38,44)/t18-,19-,22-/m0/s1

Potential Energy
Epot(MMFF94)=169.18 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 610.582 g/mol
• logS: -2.27166
• SlogP: 0.1299
• Reactive groups: 0

Topological Properties

• Globularity: 0.179909
• Sterimol/B1: 3.29199
• Sterimol/B2: 5.25756
• Sterimol/B3: 6.53368
• Sterimol/B4: 14.8184
• Sterimol/L: 20.2969

Surface and Volume Properties

• Accessible surface: 927.74
• Positive charged surface: 655.872
• Negative charged surface: 271.868
• Volume: 521.125
• Hydrophobic surface: 644.416
• Hydrophilic surface: 283.324

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0