PUBCHEM-ZINC03636404

MMsINC code: MMs03029992

• Type: Neutral
• Formula: C₈H₁₈N₂O
• SMILES: O=C(N)CN(C(C)C)C(C)C
• InChI: InChI=1/C8H18N2O/c1-6(2)10(7(3)4)5-8(9)11/h6-7H,5H2,1-4H3,(H2,9,11)

Potential Energy
Epot(MMFF94)=149.454 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.245 g/mol
• logS: -1.07583
• SlogP: 0.5905
• Reactive groups: 0

Topological Properties

• Globularity: 0.291964
• Sterimol/B1: 2.08678
• Sterimol/B2: 2.96379
• Sterimol/B3: 4.73114
• Sterimol/B4: 4.80186
• Sterimol/L: 10.2018

Surface and Volume Properties

• Accessible surface: 355.114
• Positive charged surface: 251.359
• Negative charged surface: 103.755
• Volume: 169.375
• Hydrophobic surface: 183.604
• Hydrophilic surface: 171.51

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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