PUBCHEM-ZINC05884920

MMsINC code: MMs03428351

• Type: Neutral
• Formula: C₂₄H₂₁N₂O₅+
• SMILES: O(C)c1cc(OC)ccc1C1\[N+](=C/2\NC=CC=C\2)\C(=O)C(O)=C1C(=O)c1ccccc1
• InChI: InChI=1/C24H20N2O5/c1-30-16-11-12-17(18(14-16)31-2)21-20(22(27)15-8-4-3-5-9-15)23(28)24(29)26(21)19-10-6-7-13-25-19/h3-14,21H,1-2H3,(H,27,28)/p+1/t21-/m1/s1

Potential Energy
Epot(MMFF94)=106.02 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 417.441 g/mol
• logS: -5.34828
• SlogP: 3.1597
• Reactive groups: 1

Topological Properties

• Globularity: 0.246941
• Sterimol/B1: 2.53164
• Sterimol/B2: 4.1228
• Sterimol/B3: 5.58545
• Sterimol/B4: 9.96067
• Sterimol/L: 14.5559

Surface and Volume Properties

• Accessible surface: 638.682
• Positive charged surface: 422
• Negative charged surface: 216.681
• Volume: 388.375
• Hydrophobic surface: 519.271
• Hydrophilic surface: 119.411

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 2
• 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