PUBCHEM-ZINC06020766

MMsINC code: MMs03495925

• Type: Neutral
• Formula: C₆H₁₆N₂O
• SMILES: OCCCNCC(N)C
• InChI: InChI=1/C6H16N2O/c1-6(7)5-8-3-2-4-9/h6,8-9H,2-5,7H2,1H3/t6-/m0/s1

Potential Energy
Epot(MMFF94)=7.52203 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.207 g/mol
• logS: 0.62472
• SlogP: -0.6944
• Reactive groups: 0

Topological Properties

• Globularity: 0.0551336
• Sterimol/B1: 2.48398
• Sterimol/B2: 2.66553
• Sterimol/B3: 3.04069
• Sterimol/B4: 4.14869
• Sterimol/L: 13.0765

Surface and Volume Properties

• Accessible surface: 362.962
• Positive charged surface: 302.611
• Negative charged surface: 60.3518
• Volume: 146.875
• Hydrophobic surface: 220.761
• Hydrophilic surface: 142.201

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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