AURORAFEINCHEMIE-ZINC05347776

MMsINC code: MMs00474485

• Type: Neutral
• Formula: C₂₄H₂₂FN₃O₃
• SMILES: Fc1cc2c(NC(=O)C23N2C(C4C3C(=O)N(CCc3ccccc3)C4=O)CCC2)cc1
• InChI: InChI=1/C24H22FN3O3/c25-15-8-9-17-16(13-15)24(23(31)26-17)20-19(18-7-4-11-28(18)24)21(29)27(22(20)30)12-10-14-5-2-1-3-6-14/h1-3,5-6,8-9,13,18-20H,4,7,10-12H2,(H,26,31)/t18-,19+,20-,24+/m0/s1

Potential Energy
Epot(MMFF94)=139.972 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 419.456 g/mol
• logS: -4.54852
• SlogP: 2.60647
• Reactive groups: 0

Topological Properties

• Globularity: 0.110948
• Sterimol/B1: 3.89331
• Sterimol/B2: 4.31504
• Sterimol/B3: 5.44136
• Sterimol/B4: 6.40619
• Sterimol/L: 15.7908

Surface and Volume Properties

• Accessible surface: 591.076
• Positive charged surface: 342.589
• Negative charged surface: 248.487
• Volume: 372.375
• Hydrophobic surface: 473.627
• Hydrophilic surface: 117.449

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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