OAKWOOD-ZINC04239984

MMsINC code: MMs02548131

• Type: Neutral
• Formula: C₈H₁₆N₂O
• SMILES: O=C(N(CC)C1CCNC1)C
• InChI: InChI=1/C8H16N2O/c1-3-10(7(2)11)8-4-5-9-6-8/h8-9H,3-6H2,1-2H3/t8-/m0/s1

Potential Energy
Epot(MMFF94)=32.7798 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 156.229 g/mol
• logS: -0.10924
• SlogP: 0.2167
• Reactive groups: 0

Topological Properties

• Globularity: 0.207989
• Sterimol/B1: 2.21751
• Sterimol/B2: 3.00715
• Sterimol/B3: 3.62234
• Sterimol/B4: 5.79886
• Sterimol/L: 10.038

Surface and Volume Properties

• Accessible surface: 352.164
• Positive charged surface: 277.812
• Negative charged surface: 74.3512
• Volume: 168.25
• Hydrophobic surface: 280.069
• Hydrophilic surface: 72.095

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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