PUBCHEM-ZINC01851596

MMsINC code: MMs02825888

• Type: Ionized
• Formula: C₅H₁₆N₂+2
• SMILES: [NH3+]CC(CC[NH3+])C
• InChI: InChI=1/C5H14N2/c1-5(4-7)2-3-6/h5H,2-4,6-7H2,1H3/p+2/t5-/m0/s1

Potential Energy
Epot(MMFF94)=16.1796 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 104.197 g/mol
• logS: 0.47021
• SlogP: -1.5036
• Reactive groups: 0

Topological Properties

• Globularity: 0.106581
• Sterimol/B1: 2.14696
• Sterimol/B2: 2.62894
• Sterimol/B3: 3.18771
• Sterimol/B4: 4.8899
• Sterimol/L: 10.4195

Surface and Volume Properties

• Accessible surface: 317.591
• Positive charged surface: 296.419
• Negative charged surface: 21.1715
• Volume: 129
• Hydrophobic surface: 146.091
• Hydrophilic surface: 171.5

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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