ASINEX-ZINC04065348

MMsINC code: MMs00300051

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=65.6998 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: 0.16675
• Sterimol/B1: 2.49784
• Sterimol/B2: 5.01841
• Sterimol/B3: 5.87074
• Sterimol/B4: 7.09168
• Sterimol/L: 15.1451

Surface and Volume Properties

• Accessible surface: 584.04
• Positive charged surface: 363.126
• Negative charged surface: 220.914
• Volume: 347.5
• Hydrophobic surface: 351.624
• Hydrophilic surface: 232.416

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