BACHEM-ZINC02560943

MMsINC code: MMs00484052

• Type: Neutral
• Formula: C₁₇H₂₃N₃O₄
• SMILES: OC(=O)C1N(CCC1)C(=O)C(NC(=O)C(N)C)Cc1ccccc1
• InChI: InChI=1/C17H23N3O4/c1-11(18)15(21)19-13(10-12-6-3-2-4-7-12)16(22)20-9-5-8-14(20)17(23)24/h2-4,6-7,11,13-14H,5,8-10,18H2,1H3,(H,19,21)(H,23,24)/t11-,13-,14-/m0/s1

Potential Energy
Epot(MMFF94)=105.849 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 333.388 g/mol
• logS: -2.22585
• SlogP: 0.13667
• Reactive groups: 0

Topological Properties

• Globularity: 0.0943782
• Sterimol/B1: 2.87618
• Sterimol/B2: 3.90298
• Sterimol/B3: 4.37694
• Sterimol/B4: 8.21626
• Sterimol/L: 13.5797

Surface and Volume Properties

• Accessible surface: 556.559
• Positive charged surface: 371.258
• Negative charged surface: 185.301
• Volume: 318.875
• Hydrophobic surface: 358.749
• Hydrophilic surface: 197.81

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1