CHEMBRIDGE-ZINC04574504

MMsINC code: MMs00771979

• Type: Neutral
• Formula: C₂₁H₃₈N₄O₅
• SMILES: O(C(C)(C)C)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(C(CC)C)C(=O)N
• InChI: InChI=1/C21H38N4O5/c1-8-13(4)16(17(22)26)23-18(27)14-10-9-11-25(14)19(28)15(12(2)3)24-20(29)30-21(5,6)7/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)=109.384 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: 0.130624
• Sterimol/B1: 3.97813
• Sterimol/B2: 4.56995
• Sterimol/B3: 5.84748
• Sterimol/B4: 6.54332
• Sterimol/L: 18.9753

Surface and Volume Properties

• Accessible surface: 741.829
• Positive charged surface: 523.268
• Negative charged surface: 218.561
• Volume: 427.875
• Hydrophobic surface: 467.452
• Hydrophilic surface: 274.377

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