ASINEX-ZINC04375669

MMsINC code: MMs00328175

• Type: Neutral
• Formula: C₂₁H₃₈N₄O₅
• SMILES: O(C(C)(C)C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)N
• InChI: InChI=1/C21H38N4O5/c1-12(2)11-14(19(28)25-10-8-9-15(25)17(22)26)23-18(27)16(13(3)4)24-20(29)30-21(5,6)7/h12-16H,8-11H2,1-7H3,(H2,22,26)(H,23,27)(H,24,29)/t14-,15-,16+/m0/s1

Potential Energy
Epot(MMFF94)=115.161 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 426.558 g/mol
• logS: -4.18182
• SlogP: 1.5429
• Reactive groups: 0

Topological Properties

• Globularity: 0.0754038
• Sterimol/B1: 3.10235
• Sterimol/B2: 3.16836
• Sterimol/B3: 4.9735
• Sterimol/B4: 9.39057
• Sterimol/L: 17.4181

Surface and Volume Properties

• Accessible surface: 723.181
• Positive charged surface: 516.281
• Negative charged surface: 206.9
• Volume: 424.5
• Hydrophobic surface: 448.866
• Hydrophilic surface: 274.315

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: 1