PUBCHEM-ZINC05247713

MMsINC code: MMs03227618

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=116.021 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: 0.0826194
• Sterimol/B1: 2.01997
• Sterimol/B2: 2.71911
• Sterimol/B3: 6.11915
• Sterimol/B4: 7.80967
• Sterimol/L: 18.4726

Surface and Volume Properties

• Accessible surface: 719.076
• Positive charged surface: 505.739
• Negative charged surface: 213.338
• Volume: 423.625
• Hydrophobic surface: 449.281
• Hydrophilic surface: 269.795

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