PUBCHEM-ZINC05247765

MMsINC code: MMs03227643

• Type: Neutral
• Formula: C₂₁H₃₈N₄O₅
• SMILES: O(C(C)(C)C)C(=O)NC(C(CC)C)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)N
• InChI: InChI=1/C21H38N4O5/c1-8-13(4)16(24-20(29)30-21(5,6)7)18(27)23-15(12(2)3)19(28)25-11-9-10-14(25)17(22)26/h12-16H,8-11H2,1-7H3,(H2,22,26)(H,23,27)(H,24,29)/t13-,14+,15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=121.822 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 426.558 g/mol
• logS: -3.86837
• SlogP: 1.5429
• Reactive groups: 0

Topological Properties

• Globularity: 0.0775422
• Sterimol/B1: 2.7697
• Sterimol/B2: 3.35105
• Sterimol/B3: 5.21365
• Sterimol/B4: 7.33001
• Sterimol/L: 18.6031

Surface and Volume Properties

• Accessible surface: 704.712
• Positive charged surface: 497.935
• Negative charged surface: 206.777
• Volume: 421
• Hydrophobic surface: 446.685
• Hydrophilic surface: 258.027

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: 1