IBS-ZINC02131094

MMsINC code: MMs01792918

• Type: Neutral
• Formula: C₂₂H₂₃N₃O₅
• SMILES: O=C1N(C(CC(C)C)C(=O)NC(C(O)=O)c2ccccc2)C(=O)Nc2c1cccc2
• InChI: InChI=1/C22H23N3O5/c1-13(2)12-17(19(26)24-18(21(28)29)14-8-4-3-5-9-14)25-20(27)15-10-6-7-11-16(15)23-22(25)30/h3-11,13,17-18H,12H2,1-2H3,(H,23,30)(H,24,26)(H,28,29)/t17-,18-/m0/s1

Potential Energy
Epot(MMFF94)=79.6424 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.442 g/mol
• logS: -5.32764
• SlogP: 3.1266
• Reactive groups: 0

Topological Properties

• Globularity: 0.138895
• Sterimol/B1: 2.26332
• Sterimol/B2: 3.70188
• Sterimol/B3: 5.55205
• Sterimol/B4: 8.34681
• Sterimol/L: 17.8298

Surface and Volume Properties

• Accessible surface: 660.156
• Positive charged surface: 379.785
• Negative charged surface: 280.37
• Volume: 378.375
• Hydrophobic surface: 453.627
• Hydrophilic surface: 206.529

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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