CHEMBLOCK-ZINC04458895

MMsINC code: MMs00551971

• Type: Neutral
• Formula: C₂₀H₃₉N₅O₅
• SMILES: O(C(C)(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NN
• InChI: InChI=1/C20H39N5O5/c1-10(2)13(16(26)23-15(12(5)6)18(28)25-21)22-17(27)14(11(3)4)24-19(29)30-20(7,8)9/h10-15H,21H2,1-9H3,(H,22,27)(H,23,26)(H,24,29)(H,25,28)/t13-,14-,15+/m1/s1

Potential Energy
Epot(MMFF94)=128.759 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 429.562 g/mol
• logS: -3.61744
• SlogP: 0.8072
• Reactive groups: 0

Topological Properties

• Globularity: 0.0578231
• Sterimol/B1: 2.54073
• Sterimol/B2: 3.45918
• Sterimol/B3: 4.7649
• Sterimol/B4: 7.93949
• Sterimol/L: 20.2056

Surface and Volume Properties

• Accessible surface: 728.492
• Positive charged surface: 502.359
• Negative charged surface: 226.133
• Volume: 429
• Hydrophobic surface: 387.782
• Hydrophilic surface: 340.71

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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: 1