BACHEM-ZINC02567634

MMsINC code: MMs00484330

• Type: Neutral
• Formula: C₆H₁₄N₂O₂
• SMILES: O(C(=O)CNCCN)CC
• InChI: InChI=1/C6H14N2O2/c1-2-10-6(9)5-8-4-3-7/h8H,2-5,7H2,1H3

Potential Energy
Epot(MMFF94)=26.7034 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.19 g/mol
• logS: 0.21578
• SlogP: -0.9022
• Reactive groups: 1

Topological Properties

• Globularity: 0.0303508
• Sterimol/B1: 2.44572
• Sterimol/B2: 2.55212
• Sterimol/B3: 2.58748
• Sterimol/B4: 3.54958
• Sterimol/L: 14.2275

Surface and Volume Properties

• Accessible surface: 377.974
• Positive charged surface: 305.524
• Negative charged surface: 72.45
• Volume: 154.5
• Hydrophobic surface: 227.812
• Hydrophilic surface: 150.162

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1