ASINEX-ZINC04065352

MMsINC code: MMs00300054

• Type: Neutral
• Formula: C₁₉H₂₃N₃O₆
• SMILES: O(C(=O)C=1C(NC(=O)NC=1C)c1cc([N+](=O)[O-])c(O)cc1)C1CC(CCC1)C
• InChI: InChI=1/C19H23N3O6/c1-10-4-3-5-13(8-10)28-18(24)16-11(2)20-19(25)21-17(16)12-6-7-15(23)14(9-12)22(26)27/h6-7,9-10,13,17,23H,3-5,8H2,1-2H3,(H2,20,21,25)/t10-,13+,17+/m0/s1

Potential Energy
Epot(MMFF94)=66.1356 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 389.408 g/mol
• logS: -4.9322
• SlogP: 3.1457
• Reactive groups: 0

Topological Properties

• Globularity: 0.119568
• Sterimol/B1: 2.55457
• Sterimol/B2: 4.46693
• Sterimol/B3: 5.93531
• Sterimol/B4: 6.20558
• Sterimol/L: 14.9456

Surface and Volume Properties

• Accessible surface: 580.52
• Positive charged surface: 361.695
• Negative charged surface: 218.825
• Volume: 348.875
• Hydrophobic surface: 355.324
• Hydrophilic surface: 225.196

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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