ANALYTICONDISCOVERY-ZINC03838905

MMsINC code: MMs00026274

• Type: Neutral
• Formula: C₂₀H₂₆F₂N₄O₅
• SMILES: Fc1cc(F)ccc1NC(=O)NC1CC(N(C1)C(=O)C)C(=O)NC(C(C)C)C(OC)=O
• InChI: InChI=1/C20H26F2N4O5/c1-10(2)17(19(29)31-4)25-18(28)16-8-13(9-26(16)11(3)27)23-20(30)24-15-6-5-12(21)7-14(15)22/h5-7,10,13,16-17H,8-9H2,1-4H3,(H,25,28)(H2,23,24,30)/t13-,16-,17+/m0/s1

Potential Energy
Epot(MMFF94)=100.293 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 440.447 g/mol
• logS: -3.75419
• SlogP: 1.3895
• Reactive groups: 0

Topological Properties

• Globularity: 0.0601736
• Sterimol/B1: 2.2686
• Sterimol/B2: 3.99127
• Sterimol/B3: 4.34332
• Sterimol/B4: 9.0803
• Sterimol/L: 21.5982

Surface and Volume Properties

• Accessible surface: 707.497
• Positive charged surface: 458.363
• Negative charged surface: 249.134
• Volume: 391
• Hydrophobic surface: 533.656
• Hydrophilic surface: 173.841

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 0
• Oprea's lead like rule: 1