PUBCHEM-ZINC04608544

MMsINC code: MMs03141219

• Type: Neutral
• Formula: C₂₁H₂₅N₃O₄
• SMILES: O(C(=O)C(NC(=O)c1ccccc1)CC(C)C)CC(=O)Nc1nccc(c1)C
• InChI: InChI=1/C21H25N3O4/c1-14(2)11-17(23-20(26)16-7-5-4-6-8-16)21(27)28-13-19(25)24-18-12-15(3)9-10-22-18/h4-10,12,14,17H,11,13H2,1-3H3,(H,23,26)(H,22,24,25)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=99.5181 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 383.448 g/mol
• logS: -5.02207
• SlogP: 2.71642
• Reactive groups: 0

Topological Properties

• Globularity: 0.0273698
• Sterimol/B1: 3.3824
• Sterimol/B2: 3.78518
• Sterimol/B3: 4.02922
• Sterimol/B4: 6.72659
• Sterimol/L: 21.5687

Surface and Volume Properties

• Accessible surface: 700.904
• Positive charged surface: 455.567
• Negative charged surface: 245.337
• Volume: 372.25
• Hydrophobic surface: 547.747
• Hydrophilic surface: 153.157

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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