PUBCHEM-ZINC02983190

MMsINC code: MMs02974242

• Type: Neutral
• Formula: C₂₂H₂₀FN₃O₄
• SMILES: Fc1ccc(cc1)\C=C(/NC(=O)C)\C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
• InChI: InChI=1/C22H20FN3O4/c1-13(27)25-19(10-14-6-8-16(23)9-7-14)21(28)26-20(22(29)30)11-15-12-24-18-5-3-2-4-17(15)18/h2-10,12,20,24H,11H2,1H3,(H,25,27)(H,26,28)(H,29,30)/b19-10+/t20-/m1/s1

Potential Energy
Epot(MMFF94)=112.169 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.417 g/mol
• logS: -4.6924
• SlogP: 2.59607
• Reactive groups: 0

Topological Properties

• Globularity: 0.125468
• Sterimol/B1: 3.21083
• Sterimol/B2: 4.692
• Sterimol/B3: 5.32583
• Sterimol/B4: 6.36688
• Sterimol/L: 15.5593

Surface and Volume Properties

• Accessible surface: 577.078
• Positive charged surface: 351.565
• Negative charged surface: 222.277
• Volume: 367.25
• Hydrophobic surface: 419.926
• Hydrophilic surface: 157.152

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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