AURORAFEINCHEMIE-ZINC05350124

MMsINC code: MMs00474707

• Type: Neutral
• Formula: C₂₀H₂₃FN₄O₄
• SMILES: Fc1cc2c(NC(=O)C23NC(C2C3C(=O)N(C(C)(C)C)C2=O)CCC(=O)N)cc1
• InChI: InChI=1/C20H23FN4O4/c1-19(2,3)25-16(27)14-12(6-7-13(22)26)24-20(15(14)17(25)28)10-8-9(21)4-5-11(10)23-18(20)29/h4-5,8,12,14-15,24H,6-7H2,1-3H3,(H2,22,26)(H,23,29)/t12-,14-,15+,20-/m1/s1

Potential Energy
Epot(MMFF94)=115.888 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.426 g/mol
• logS: -3.3797
• SlogP: 0.9216
• Reactive groups: 0

Topological Properties

• Globularity: 0.094868
• Sterimol/B1: 2.10932
• Sterimol/B2: 2.85488
• Sterimol/B3: 4.0725
• Sterimol/B4: 10.6618
• Sterimol/L: 14.7346

Surface and Volume Properties

• Accessible surface: 581.937
• Positive charged surface: 367.675
• Negative charged surface: 214.261
• Volume: 352
• Hydrophobic surface: 327.475
• Hydrophilic surface: 254.462

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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