PUBCHEM-ZINC04608542

MMsINC code: MMs03141218

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=92.2988 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: 0.031837
• Sterimol/B1: 3.07875
• Sterimol/B2: 3.10938
• Sterimol/B3: 4.14184
• Sterimol/B4: 7.39383
• Sterimol/L: 21.5239

Surface and Volume Properties

• Accessible surface: 695.161
• Positive charged surface: 453.237
• Negative charged surface: 241.924
• Volume: 374.875
• Hydrophobic surface: 539.802
• Hydrophilic surface: 155.359

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