PUBCHEM-ZINC05930141

MMsINC code: MMs03448932

• Type: Neutral
• Formula: C₁₉H₂₃F₂N₃O₃
• SMILES: Fc1cc2c(N(C=C(C(O)=O)C2=O)C(CF)(C)C)cc1N1CC(N)CC1C
• InChI: InChI=1/C19H23F2N3O3/c1-10-4-11(22)7-23(10)16-6-15-12(5-14(16)21)17(25)13(18(26)27)8-24(15)19(2,3)9-20/h5-6,8,10-11H,4,7,9,22H2,1-3H3,(H,26,27)/t10-,11-/m0/s1

Potential Energy
Epot(MMFF94)=206.152 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 379.407 g/mol
• logS: -3.61372
• SlogP: 2.4709
• Reactive groups: 1

Topological Properties

• Globularity: 0.128876
• Sterimol/B1: 2.42413
• Sterimol/B2: 3.7432
• Sterimol/B3: 5.46871
• Sterimol/B4: 7.33707
• Sterimol/L: 14.7728

Surface and Volume Properties

• Accessible surface: 563.567
• Positive charged surface: 346.458
• Negative charged surface: 217.109
• Volume: 340.5
• Hydrophobic surface: 302.099
• Hydrophilic surface: 261.468

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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