ASINEX-ZINC04375667

MMsINC code: MMs00328173

• 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)=120.66 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: 0.0853254
• Sterimol/B1: 3.1558
• Sterimol/B2: 4.01348
• Sterimol/B3: 5.52018
• Sterimol/B4: 6.8908
• Sterimol/L: 18.4197

Surface and Volume Properties

• Accessible surface: 708.597
• Positive charged surface: 496.042
• Negative charged surface: 212.554
• Volume: 422.125
• Hydrophobic surface: 430.694
• Hydrophilic surface: 277.903

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