PUBCHEM-ZINC06375820

MMsINC code: MMs03691680

• Type: Ionized
• Formula: C₇H₁₅N₂O+
• SMILES: O=C(N)C1CC[NH+](CC1)C
• InChI: InChI=1/C7H14N2O/c1-9-4-2-6(3-5-9)7(8)10/h6H,2-5H2,1H3,(H2,8,10)/p+1

Potential Energy
Epot(MMFF94)=1.99829 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.21 g/mol
• logS: -0.05146
• SlogP: -1.6036
• Reactive groups: 0

Topological Properties

• Globularity: 0.119555
• Sterimol/B1: 2.93246
• Sterimol/B2: 2.95841
• Sterimol/B3: 3.35017
• Sterimol/B4: 4.05091
• Sterimol/L: 10.9533

Surface and Volume Properties

• Accessible surface: 342.283
• Positive charged surface: 293.331
• Negative charged surface: 48.952
• Volume: 153.25
• Hydrophobic surface: 194.093
• Hydrophilic surface: 148.19

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