BACHEM-ZINC02575125

MMsINC code: MMs00484503

• Type: Neutral
• Formula: C₁₆H₂₂N₄O₅
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(N)Cc1ccccc1)C)CC(=O)N
• InChI: InChI=1/C16H22N4O5/c1-9(14(22)20-12(16(24)25)8-13(18)21)19-15(23)11(17)7-10-5-3-2-4-6-10/h2-6,9,11-12H,7-8,17H2,1H3,(H2,18,21)(H,19,23)(H,20,22)(H,24,25)/t9-,11-,12-/m0/s1

Potential Energy
Epot(MMFF94)=76.5214 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 350.375 g/mol
• logS: -1.93994
• SlogP: -1.49413
• Reactive groups: 0

Topological Properties

• Globularity: 0.0943798
• Sterimol/B1: 2.19443
• Sterimol/B2: 2.80767
• Sterimol/B3: 6.24713
• Sterimol/B4: 6.99622
• Sterimol/L: 17.8225

Surface and Volume Properties

• Accessible surface: 621.013
• Positive charged surface: 385.422
• Negative charged surface: 235.592
• Volume: 323
• Hydrophobic surface: 313.668
• Hydrophilic surface: 307.345

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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