ASINEX-ZINC04848183

MMsINC code: MMs00378574

• Type: Neutral
• Formula: C₂₃H₂₇FN₄O₃
• SMILES: Fc1ccc(cc1)CNC(=O)CN(C(=O)CCC(=O)Nc1ncccc1)C1CCCC1
• InChI: InChI=1/C23H27FN4O3/c24-18-10-8-17(9-11-18)15-26-22(30)16-28(19-5-1-2-6-19)23(31)13-12-21(29)27-20-7-3-4-14-25-20/h3-4,7-11,14,19H,1-2,5-6,12-13,15-16H2,(H,26,30)(H,25,27,29)

Potential Energy
Epot(MMFF94)=83.3797 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 426.492 g/mol
• logS: -3.66188
• SlogP: 3.2934
• Reactive groups: 0

Topological Properties

• Globularity: 0.0328633
• Sterimol/B1: 3.04674
• Sterimol/B2: 3.52534
• Sterimol/B3: 4.0637
• Sterimol/B4: 7.74554
• Sterimol/L: 22.9946

Surface and Volume Properties

• Accessible surface: 733.664
• Positive charged surface: 478.593
• Negative charged surface: 255.071
• Volume: 405
• Hydrophobic surface: 610.776
• Hydrophilic surface: 122.888

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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