PUBCHEM-ZINC06375820

MMsINC code: MMs03691679

• Type: Neutral
• Formula: C₇H₁₄N₂O
• SMILES: O=C(N)C1CCN(CC1)C
• InChI: InChI=1/C7H14N2O/c1-9-4-2-6(3-5-9)7(8)10/h6H,2-5H2,1H3,(H2,8,10)

Potential Energy
Epot(MMFF94)=4.50015 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.202 g/mol
• logS: -0.07585
• SlogP: -0.1865
• Reactive groups: 0

Topological Properties

• Globularity: 0.0990681
• Sterimol/B1: 2.76205
• Sterimol/B2: 3.03022
• Sterimol/B3: 3.34666
• Sterimol/B4: 4.07486
• Sterimol/L: 10.8554

Surface and Volume Properties

• Accessible surface: 331.981
• Positive charged surface: 281.141
• Negative charged surface: 50.8401
• Volume: 148.5
• Hydrophobic surface: 231.603
• Hydrophilic surface: 100.378

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