ANALYTICONDISCOVERY-ZINC04200863

MMsINC code: MMs00029604

• Type: Neutral
• Formula: C₂₈H₃₀F₂N₆O₄
• SMILES: Fc1cc(F)ccc1NC(=O)NC1CC(N(C1)C(=O)C=C(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N
• InChI: InChI=1/C28H30F2N6O4/c1-15(2)9-25(37)36-14-18(33-28(40)35-22-8-7-17(29)11-20(22)30)12-24(36)27(39)34-23(26(31)38)10-16-13-32-21-6-4-3-5-19(16)21/h3-9,11,13,18,23-24,32H,10,12,14H2,1-2H3,(H2,31,38)(H,34,39)(H2,33,35,40)/t18-,23+,24-/m0/s1

Potential Energy
Epot(MMFF94)=119.309 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 552.582 g/mol
• logS: -6.16277
• SlogP: 2.71607
• Reactive groups: 0

Topological Properties

• Globularity: 0.0778376
• Sterimol/B1: 2.62614
• Sterimol/B2: 4.24805
• Sterimol/B3: 4.74266
• Sterimol/B4: 13.4605
• Sterimol/L: 19.4073

Surface and Volume Properties

• Accessible surface: 863.391
• Positive charged surface: 519.522
• Negative charged surface: 339.792
• Volume: 499
• Hydrophobic surface: 642.736
• Hydrophilic surface: 220.655

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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