PUBCHEM-ZINC06190507

MMsINC code: MMs03590726

• Type: Neutral
• Formula: C₂₂H₄₀N₄O₅
• SMILES: O(C(C)(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)N
• InChI: InChI=1/C22H40N4O5/c1-13(2)11-15(25-21(30)31-22(5,6)7)19(28)24-16(12-14(3)4)20(29)26-10-8-9-17(26)18(23)27/h13-17H,8-12H2,1-7H3,(H2,23,27)(H,24,28)(H,25,30)/t15-,16-,17-/m1/s1

Potential Energy
Epot(MMFF94)=121.683 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 440.585 g/mol
• logS: -5.01049
• SlogP: 1.933
• Reactive groups: 0

Topological Properties

• Globularity: 0.0893399
• Sterimol/B1: 1.969
• Sterimol/B2: 3.03701
• Sterimol/B3: 5.55033
• Sterimol/B4: 10.3267
• Sterimol/L: 18.9702

Surface and Volume Properties

• Accessible surface: 752.812
• Positive charged surface: 543.095
• Negative charged surface: 209.717
• Volume: 441.25
• Hydrophobic surface: 487.508
• Hydrophilic surface: 265.304

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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: 0