PUBCHEM-ZINC04544919

MMsINC code: MMs03131765

• Type: Neutral
• Formula: C₁₇H₂₅N₃O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)CN)CC(C)C)Cc1ccccc1
• InChI: InChI=1/C17H25N3O4/c1-11(2)8-13(19-15(21)10-18)16(22)20-14(17(23)24)9-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10,18H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)/t13-,14+/m0/s1

Potential Energy
Epot(MMFF94)=88.7154 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 335.404 g/mol
• logS: -3.01167
• SlogP: 0.28807
• Reactive groups: 0

Topological Properties

• Globularity: 0.129524
• Sterimol/B1: 2.05532
• Sterimol/B2: 3.46186
• Sterimol/B3: 6.02329
• Sterimol/B4: 8.6125
• Sterimol/L: 15.3075

Surface and Volume Properties

• Accessible surface: 575.05
• Positive charged surface: 369.834
• Negative charged surface: 205.216
• Volume: 327.5
• Hydrophobic surface: 326.202
• Hydrophilic surface: 248.848

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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