PUBCHEM-ZINC05821287

MMsINC code: MMs03400329

• Type: Neutral
• Formula: C₆H₁₄N₂O
• SMILES: O=C(NCCCC)CN
• InChI: InChI=1/C6H14N2O/c1-2-3-4-8-6(9)5-7/h2-5,7H2,1H3,(H,8,9)

Potential Energy
Epot(MMFF94)=17.4048 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.191 g/mol
• logS: -0.49867
• SlogP: -0.1386
• Reactive groups: 0

Topological Properties

• Globularity: 0.0382175
• Sterimol/B1: 2.37891
• Sterimol/B2: 2.41949
• Sterimol/B3: 2.55
• Sterimol/B4: 3.60682
• Sterimol/L: 13.1231

Surface and Volume Properties

• Accessible surface: 355.75
• Positive charged surface: 284.073
• Negative charged surface: 71.6775
• Volume: 144
• Hydrophobic surface: 213.102
• Hydrophilic surface: 142.648

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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