PUBCHEM-ZINC04574500

MMsINC code: MMs03136578

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=117.052 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: 0.0810379
• Sterimol/B1: 3.13334
• Sterimol/B2: 5.49394
• Sterimol/B3: 5.59683
• Sterimol/B4: 6.34196
• Sterimol/L: 18.8393

Surface and Volume Properties

• Accessible surface: 755.516
• Positive charged surface: 542.725
• Negative charged surface: 212.791
• Volume: 440.75
• Hydrophobic surface: 483.152
• Hydrophilic surface: 272.364

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