PUBCHEM-ZINC05930136

MMsINC code: MMs03448928

• Type: Neutral
• Formula: C₂₀H₂₂FN₃O₄
• SMILES: Fc1cc2c3N(C=C(C(O)=O)C2=O)C(COc3c1N1CC2C(NCCC2)C1)C
• InChI: InChI=1/C20H22FN3O4/c1-10-9-28-19-16-12(18(25)13(20(26)27)7-24(10)16)5-14(21)17(19)23-6-11-3-2-4-22-15(11)8-23/h5,7,10-11,15,22H,2-4,6,8-9H2,1H3,(H,26,27)/t10-,11-,15+/m0/s1

Potential Energy
Epot(MMFF94)=180.1 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 387.411 g/mol
• logS: -3.33735
• SlogP: 1.766
• Reactive groups: 1

Topological Properties

• Globularity: 0.127978
• Sterimol/B1: 2.26006
• Sterimol/B2: 2.5027
• Sterimol/B3: 5.94272
• Sterimol/B4: 7.8971
• Sterimol/L: 15.424

Surface and Volume Properties

• Accessible surface: 567.202
• Positive charged surface: 404.721
• Negative charged surface: 162.48
• Volume: 339.25
• Hydrophobic surface: 394.681
• Hydrophilic surface: 172.521

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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