ASINEX-ZINC01558312

MMsINC code: MMs00255275

• Type: Neutral
• Formula: C₂₂H₃₁N₃O₅
• SMILES: O(C(C)(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC(C(C)C)C(OC)=O
• InChI: InChI=1/C22H31N3O5/c1-13(2)18(20(27)29-6)25-19(26)17(24-21(28)30-22(3,4)5)11-14-12-23-16-10-8-7-9-15(14)16/h7-10,12-13,17-18,23H,11H2,1-6H3,(H,24,28)(H,25,26)/t17-,18-/m1/s1

Potential Energy
Epot(MMFF94)=106.366 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 417.506 g/mol
• logS: -4.25232
• SlogP: 2.91747
• Reactive groups: 0

Topological Properties

• Globularity: 0.102571
• Sterimol/B1: 2.42815
• Sterimol/B2: 5.03691
• Sterimol/B3: 6.00193
• Sterimol/B4: 10.0293
• Sterimol/L: 15.3945

Surface and Volume Properties

• Accessible surface: 704.687
• Positive charged surface: 487.974
• Negative charged surface: 212.557
• Volume: 405.5
• Hydrophobic surface: 507.513
• Hydrophilic surface: 197.174

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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