PUBCHEM-ZINC00012905

MMsINC code: MMs02626514

• Type: Neutral
• Formula: C₆H₁₆N₂O
• SMILES: O(CC(CN)(CN)C)C
• InChI: InChI=1/C6H16N2O/c1-6(3-7,4-8)5-9-2/h3-5,7-8H2,1-2H3

Potential Energy
Epot(MMFF94)=26.2663 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.207 g/mol
• logS: 0.606
• SlogP: -0.4435
• Reactive groups: 0

Topological Properties

• Globularity: 0.249647
• Sterimol/B1: 2.25412
• Sterimol/B2: 2.39851
• Sterimol/B3: 4.12928
• Sterimol/B4: 5.82902
• Sterimol/L: 10.3674

Surface and Volume Properties

• Accessible surface: 339.178
• Positive charged surface: 301.741
• Negative charged surface: 37.4369
• Volume: 147.875
• Hydrophobic surface: 215.665
• Hydrophilic surface: 123.513

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