PUBCHEM-ZINC04574499

MMsINC code: MMs03136577

• Type: Neutral
• Formula: C₂₂H₄₀N₄O₅
• SMILES: O(C(C)(C)C)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(C(CC)C)C(=O)N
• InChI: InChI=1/C22H40N4O5/c1-8-14(4)17(18(23)27)25-19(28)16-10-9-11-26(16)20(29)15(12-13(2)3)24-21(30)31-22(5,6)7/h13-17H,8-12H2,1-7H3,(H2,23,27)(H,24,30)(H,25,28)/t14-,15-,16+,17-/m1/s1

Potential Energy
Epot(MMFF94)=116.668 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 440.585 g/mol
• logS: -4.69704
• SlogP: 1.933
• Reactive groups: 0

Topological Properties

• Globularity: 0.0845193
• Sterimol/B1: 3.60177
• Sterimol/B2: 5.27284
• Sterimol/B3: 5.38823
• Sterimol/B4: 6.4536
• Sterimol/L: 18.6923

Surface and Volume Properties

• Accessible surface: 755.176
• Positive charged surface: 539.704
• Negative charged surface: 215.471
• Volume: 443.625
• Hydrophobic surface: 481.036
• Hydrophilic surface: 274.14

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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