PUBCHEM-ZINC02047408

MMsINC code: MMs02865374

• Type: Ionized
• Formula: C₆H₁₆N₂O+2
• SMILES: O=CC([NH3+])CCCC[NH3+]
• InChI: InChI=1/C6H14N2O/c7-4-2-1-3-6(8)5-9/h5-6H,1-4,7-8H2/p+2/t6-/m0/s1

Potential Energy
Epot(MMFF94)=19.9891 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.207 g/mol
• logS: 0.43766
• SlogP: -1.792
• Reactive groups: 1

Topological Properties

• Globularity: 0.0698591
• Sterimol/B1: 2.65614
• Sterimol/B2: 3.03861
• Sterimol/B3: 3.0585
• Sterimol/B4: 3.87093
• Sterimol/L: 12.3148

Surface and Volume Properties

• Accessible surface: 357.995
• Positive charged surface: 315.148
• Negative charged surface: 42.8469
• Volume: 149.375
• Hydrophobic surface: 159.642
• Hydrophilic surface: 198.353

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 2
• 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