ASINEX-ZINC04535014

MMsINC code: MMs00348791

• Type: Neutral
• Formula: C₂₀H₁₉N₃O₆
• SMILES: OC(=O)C(NC(=O)/C(/NC(=O)c1ccccc1)=C/c1cc([N+](=O)[O-])ccc1)CC
• InChI: InChI=1/C20H19N3O6/c1-2-16(20(26)27)21-19(25)17(22-18(24)14-8-4-3-5-9-14)12-13-7-6-10-15(11-13)23(28)29/h3-12,16H,2H2,1H3,(H,21,25)(H,22,24)(H,26,27)/b17-12+/t16-/m0/s1

Potential Energy
Epot(MMFF94)=131.431 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 397.387 g/mol
• logS: -5.3579
• SlogP: 2.3451
• Reactive groups: 0

Topological Properties

• Globularity: 0.0554532
• Sterimol/B1: 2.93752
• Sterimol/B2: 4.50654
• Sterimol/B3: 4.50983
• Sterimol/B4: 7.69928
• Sterimol/L: 17.6126

Surface and Volume Properties

• Accessible surface: 616.375
• Positive charged surface: 324.476
• Negative charged surface: 291.899
• Volume: 355
• Hydrophobic surface: 399.413
• Hydrophilic surface: 216.962

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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