PUBCHEM-ZINC03643558

MMsINC code: MMs03032235

• Type: Ionized
• Formula: C₈H₁₉N₂O+
• SMILES: O=C(NCC[NH+](C)C)CCC
• InChI: InChI=1/C8H18N2O/c1-4-5-8(11)9-6-7-10(2)3/h4-7H2,1-3H3,(H,9,11)/p+1

Potential Energy
Epot(MMFF94)=11.4738 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.253 g/mol
• logS: -0.36096
• SlogP: -0.9528
• Reactive groups: 0

Topological Properties

• Globularity: 0.0479225
• Sterimol/B1: 2.74915
• Sterimol/B2: 3.0905
• Sterimol/B3: 3.55165
• Sterimol/B4: 3.85067
• Sterimol/L: 13.8128

Surface and Volume Properties

• Accessible surface: 411.849
• Positive charged surface: 359.148
• Negative charged surface: 52.7008
• Volume: 185.875
• Hydrophobic surface: 281.712
• Hydrophilic surface: 130.137

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• 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