AURORAFEINCHEMIE-ZINC05351062

MMsINC code: MMs00474769

• Type: Neutral
• Formula: C₂₀H₂₃FN₄O₄
• SMILES: Fc1cc2c(NC(=O)C23NC(C2C3C(=O)N(C(CC)C)C2=O)CCC(=O)N)cc1
• InChI: InChI=1/C20H23FN4O4/c1-3-9(2)25-17(27)15-13(6-7-14(22)26)24-20(16(15)18(25)28)11-8-10(21)4-5-12(11)23-19(20)29/h4-5,8-9,13,15-16,24H,3,6-7H2,1-2H3,(H2,22,26)(H,23,29)/t9-,13+,15-,16+,20-/m1/s1

Potential Energy
Epot(MMFF94)=71.5746 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.426 g/mol
• logS: -3.25426
• SlogP: 0.9216
• Reactive groups: 0

Topological Properties

• Globularity: 0.278275
• Sterimol/B1: 2.3886
• Sterimol/B2: 3.23883
• Sterimol/B3: 5.80992
• Sterimol/B4: 9.70166
• Sterimol/L: 14.3595

Surface and Volume Properties

• Accessible surface: 600.354
• Positive charged surface: 373.142
• Negative charged surface: 227.211
• Volume: 355.875
• Hydrophobic surface: 352.173
• Hydrophilic surface: 248.181

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1