NIH-ZINC04411544

MMsINC code: MMs02535710

• Type: Neutral
• Formula: C₁₇H₃₃N₃O₄
• SMILES: O(C(C)(C)C)C(=O)NC(C(CC)C)C(=O)NC(CC(C)C)C(=O)N
• InChI: InChI=1/C17H33N3O4/c1-8-11(4)13(20-16(23)24-17(5,6)7)15(22)19-12(14(18)21)9-10(2)3/h10-13H,8-9H2,1-7H3,(H2,18,21)(H,19,22)(H,20,23)/t11-,12-,13+/m0/s1

Potential Energy
Epot(MMFF94)=67.2812 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 343.468 g/mol
• logS: -4.07808
• SlogP: 1.942
• Reactive groups: 0

Topological Properties

• Globularity: 0.0737659
• Sterimol/B1: 1.969
• Sterimol/B2: 2.51906
• Sterimol/B3: 4.65946
• Sterimol/B4: 9.13666
• Sterimol/L: 17.8238

Surface and Volume Properties

• Accessible surface: 643.934
• Positive charged surface: 441.04
• Negative charged surface: 202.894
• Volume: 352.125
• Hydrophobic surface: 377.388
• Hydrophilic surface: 266.546

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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