PUBCHEM-ZINC06235866

MMsINC code: MMs03629016

• Type: Ionized
• Formula: C₂₃H₂₁N₄O₄-
• SMILES: O=C(N\N=C\c1cc(n(c1C)-c1ccc(cc1)C(=O)[O-])C)c1cc(NC(=O)C)ccc1
• InChI: InChI=1/C23H22N4O4/c1-14-11-19(15(2)27(14)21-9-7-17(8-10-21)23(30)31)13-24-26-22(29)18-5-4-6-20(12-18)25-16(3)28/h4-13H,1-3H3,(H,25,28)(H,26,29)(H,30,31)/p-1/b24-13+

Potential Energy
Epot(MMFF94)=110.631 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 417.445 g/mol
• logS: -4.76532
• SlogP: 2.17994
• Reactive groups: 0

Topological Properties

• Globularity: 0.0240622
• Sterimol/B1: 2.55407
• Sterimol/B2: 2.66638
• Sterimol/B3: 4.03153
• Sterimol/B4: 8.53306
• Sterimol/L: 21.8041

Surface and Volume Properties

• Accessible surface: 724.127
• Positive charged surface: 390
• Negative charged surface: 334.127
• Volume: 398
• Hydrophobic surface: 497.803
• Hydrophilic surface: 226.324

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 2
• 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