ASINEX-ZINC04632424

MMsINC code: MMs00356842

• Type: Neutral
• Formula: C₂₃H₂₆N₂O₅
• SMILES: O(C)c1cc(ccc1)C(=O)C=1C(N(CCCOC(C)C)C(=O)C=1O)c1cccnc1
• InChI: InChI=1/C23H26N2O5/c1-15(2)30-12-6-11-25-20(17-8-5-10-24-14-17)19(22(27)23(25)28)21(26)16-7-4-9-18(13-16)29-3/h4-5,7-10,13-15,20,27H,6,11-12H2,1-3H3/t20-/m0/s1

Potential Energy
Epot(MMFF94)=86.6169 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.47 g/mol
• logS: -3.65367
• SlogP: 3.5791
• Reactive groups: 1

Topological Properties

• Globularity: 0.154102
• Sterimol/B1: 3.33642
• Sterimol/B2: 3.70499
• Sterimol/B3: 7.52913
• Sterimol/B4: 8.1224
• Sterimol/L: 18.878

Surface and Volume Properties

• Accessible surface: 720.349
• Positive charged surface: 490.088
• Negative charged surface: 230.262
• Volume: 398.625
• Hydrophobic surface: 539.711
• Hydrophilic surface: 180.638

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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