COMGENEX-ZINC06696917

MMsINC code: MMs01188820

• Type: Neutral
• Formula: C₂₂H₂₂FN₃O₄
• SMILES: Fc1cc(ccc1)C(=O)NCCc1nc2cc(ccc2n1CC1OCCC1)C(O)=O
• InChI: InChI=1/C22H22FN3O4/c23-16-4-1-3-14(11-16)21(27)24-9-8-20-25-18-12-15(22(28)29)6-7-19(18)26(20)13-17-5-2-10-30-17/h1,3-4,6-7,11-12,17H,2,5,8-10,13H2,(H,24,27)(H,28,29)/t17-/m1/s1

Potential Energy
Epot(MMFF94)=62.4963 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.433 g/mol
• logS: -4.46531
• SlogP: 3.29147
• Reactive groups: 0

Topological Properties

• Globularity: 0.0476909
• Sterimol/B1: 2.53692
• Sterimol/B2: 4.31614
• Sterimol/B3: 5.03271
• Sterimol/B4: 8.15857
• Sterimol/L: 19.824

Surface and Volume Properties

• Accessible surface: 690.43
• Positive charged surface: 430.686
• Negative charged surface: 259.744
• Volume: 376.625
• Hydrophobic surface: 523.871
• Hydrophilic surface: 166.559

Pharmacophoric Properties

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