PUBCHEM-ZINC05113292

MMsINC code: MMs03201602

• Type: Ionized
• Formula: C₄H₁₃N₂O+
• SMILES: O(N)CCCC[NH3+]
• InChI: InChI=1/C4H12N2O/c5-3-1-2-4-7-6/h1-6H2/p+1

Potential Energy
Epot(MMFF94)=6.09219 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 105.161 g/mol
• logS: 0.11039
• SlogP: -1.1012
• Reactive groups: 0

Topological Properties

• Globularity: 0.0640794
• Sterimol/B1: 2.13826
• Sterimol/B2: 2.37911
• Sterimol/B3: 2.37979
• Sterimol/B4: 2.99355
• Sterimol/L: 11.5011

Surface and Volume Properties

• Accessible surface: 318.94
• Positive charged surface: 281.513
• Negative charged surface: 37.4273
• Volume: 117.75
• Hydrophobic surface: 160.852
• Hydrophilic surface: 158.088

Pharmacophoric Properties

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