PUBCHEM-ZINC06036584

MMsINC code: MMs03506471

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=7.49148 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: 0.0647607
• Sterimol/B1: 2.44313
• Sterimol/B2: 2.67771
• Sterimol/B3: 2.96152
• Sterimol/B4: 4.11098
• Sterimol/L: 13.0807

Surface and Volume Properties

• Accessible surface: 362.218
• Positive charged surface: 299.862
• Negative charged surface: 62.3555
• Volume: 148.625
• Hydrophobic surface: 219.161
• Hydrophilic surface: 143.057

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