PUBCHEM-ZINC05632344

MMsINC code: MMs03329966

• Type: Neutral
• Formula: C₁₀H₂₀N₂O
• SMILES: O=C(N1CCN(CC1)C)C(C)(C)C
• InChI: InChI=1/C10H20N2O/c1-10(2,3)9(13)12-7-5-11(4)6-8-12/h5-8H2,1-4H3

Potential Energy
Epot(MMFF94)=83.9317 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 184.283 g/mol
• logS: -0.31652
• SlogP: 0.8065
• Reactive groups: 0

Topological Properties

• Globularity: 0.144473
• Sterimol/B1: 3.15886
• Sterimol/B2: 3.44987
• Sterimol/B3: 3.99338
• Sterimol/B4: 4.24783
• Sterimol/L: 12.1557

Surface and Volume Properties

• Accessible surface: 394.95
• Positive charged surface: 321.587
• Negative charged surface: 73.3622
• Volume: 202.125
• Hydrophobic surface: 318.697
• Hydrophilic surface: 76.253

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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