ANALYTICONDISCOVERY-ZINC03839068

MMsINC code: MMs00026362

• Type: Neutral
• Formula: C₂₆H₂₉F₂N₅O₄
• SMILES: Fc1cc(F)ccc1NC(=O)NC1CC(N(C1)C(=O)C=C(C)C)C(=O)NC(Cc1ccccc1)C(=O)N
• InChI: InChI=1/C26H29F2N5O4/c1-15(2)10-23(34)33-14-18(30-26(37)32-20-9-8-17(27)12-19(20)28)13-22(33)25(36)31-21(24(29)35)11-16-6-4-3-5-7-16/h3-10,12,18,21-22H,11,13-14H2,1-2H3,(H2,29,35)(H,31,36)(H2,30,32,37)/t18-,21+,22-/m0/s1

Potential Energy
Epot(MMFF94)=121.022 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 513.545 g/mol
• logS: -5.87287
• SlogP: 2.23477
• Reactive groups: 0

Topological Properties

• Globularity: 0.0445346
• Sterimol/B1: 3.37166
• Sterimol/B2: 3.44466
• Sterimol/B3: 3.99524
• Sterimol/B4: 12.9693
• Sterimol/L: 19.9325

Surface and Volume Properties

• Accessible surface: 811.927
• Positive charged surface: 490.167
• Negative charged surface: 321.76
• Volume: 466.375
• Hydrophobic surface: 625.957
• Hydrophilic surface: 185.97

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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