ANALYTICONDISCOVERY-ZINC04200894

MMsINC code: MMs00029633

• Type: Neutral
• Formula: C₂₇H₃₃F₂N₅O₄
• SMILES: Fc1cc(F)ccc1NC(=O)NC1CC(N(C1)C(=O)CC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)N
• InChI: InChI=1/C27H33F2N5O4/c1-27(2,3)14-23(35)34-15-18(31-26(38)33-20-10-9-17(28)12-19(20)29)13-22(34)25(37)32-21(24(30)36)11-16-7-5-4-6-8-16/h4-10,12,18,21-22H,11,13-15H2,1-3H3,(H2,30,36)(H,32,37)(H2,31,33,38)/t18-,21+,22-/m0/s1

Potential Energy
Epot(MMFF94)=124.844 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 529.588 g/mol
• logS: -6.47063
• SlogP: 2.70477
• Reactive groups: 0

Topological Properties

• Globularity: 0.0567646
• Sterimol/B1: 2.77199
• Sterimol/B2: 3.71513
• Sterimol/B3: 4.51156
• Sterimol/B4: 12.845
• Sterimol/L: 20.0118

Surface and Volume Properties

• Accessible surface: 831.596
• Positive charged surface: 517.11
• Negative charged surface: 314.486
• Volume: 489.875
• Hydrophobic surface: 603.648
• Hydrophilic surface: 227.948

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