BACHEM-ZINC02561048

MMsINC code: MMs00484136

• Type: Neutral
• Formula: C₁₆H₂₃N₃O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)CN)C(C)C)Cc1ccccc1
• InChI: InChI=1/C16H23N3O4/c1-10(2)14(19-13(20)9-17)15(21)18-12(16(22)23)8-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9,17H2,1-2H3,(H,18,21)(H,19,20)(H,22,23)/t12-,14-/m0/s1

Potential Energy
Epot(MMFF94)=88.5185 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 321.377 g/mol
• logS: -2.183
• SlogP: -0.10203
• Reactive groups: 0

Topological Properties

• Globularity: 0.15171
• Sterimol/B1: 2.22031
• Sterimol/B2: 5.1456
• Sterimol/B3: 5.8186
• Sterimol/B4: 6.40897
• Sterimol/L: 14.1086

Surface and Volume Properties

• Accessible surface: 574.216
• Positive charged surface: 375.107
• Negative charged surface: 199.109
• Volume: 311.125
• Hydrophobic surface: 340.233
• Hydrophilic surface: 233.983

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