PUBCHEM-ZINC06911819

MMsINC code: MMs03901481

• Type: Neutral
• Formula: C₂₁H₂₀FN₃O₄
• SMILES: Fc1cc2cc(n(c2cc1)C)C(=O)NC(C(=O)NC(C(O)=O)c1ccccc1)C
• InChI: InChI=1/C21H20FN3O4/c1-12(19(26)24-18(21(28)29)13-6-4-3-5-7-13)23-20(27)17-11-14-10-15(22)8-9-16(14)25(17)2/h3-12,18H,1-2H3,(H,23,27)(H,24,26)(H,28,29)/t12-,18+/m1/s1

Potential Energy
Epot(MMFF94)=73.5851 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 397.406 g/mol
• logS: -4.42634
• SlogP: 2.8325
• Reactive groups: 0

Topological Properties

• Globularity: 0.0507866
• Sterimol/B1: 2.22547
• Sterimol/B2: 3.12253
• Sterimol/B3: 6.00128
• Sterimol/B4: 6.42673
• Sterimol/L: 20.2911

Surface and Volume Properties

• Accessible surface: 665.436
• Positive charged surface: 368.193
• Negative charged surface: 292.09
• Volume: 360.75
• Hydrophobic surface: 501.799
• Hydrophilic surface: 163.637

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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