BACHEM-ZINC04899757

MMsINC code: MMs00485292

• Type: Neutral
• Formula: C₁₆H₃₀N₄O₅
• SMILES: OC(=O)CNC(=O)C(NC(=O)C(NC(=O)CN)CC(C)C)CC(C)C
• InChI: InChI=1/C16H30N4O5/c1-9(2)5-11(15(24)18-8-14(22)23)20-16(25)12(6-10(3)4)19-13(21)7-17/h9-12H,5-8,17H2,1-4H3,(H,18,24)(H,19,21)(H,20,25)(H,22,23)/t11-,12-/m0/s1

Potential Energy
Epot(MMFF94)=92.8618 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 358.439 g/mol
• logS: -2.91429
• SlogP: -0.7923
• Reactive groups: 0

Topological Properties

• Globularity: 0.0748924
• Sterimol/B1: 2.24316
• Sterimol/B2: 3.46464
• Sterimol/B3: 4.77976
• Sterimol/B4: 8.14563
• Sterimol/L: 17.9185

Surface and Volume Properties

• Accessible surface: 656.682
• Positive charged surface: 460.692
• Negative charged surface: 195.99
• Volume: 349
• Hydrophobic surface: 326.557
• Hydrophilic surface: 330.125

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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: 0