PUBCHEM-ZINC05922895

MMsINC code: MMs03444785

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

Potential Energy
Epot(MMFF94)=19.7911 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 104.197 g/mol
• logS: 0.34477
• SlogP: -1.3611
• Reactive groups: 0

Topological Properties

• Globularity: 0.10901
• Sterimol/B1: 2.74415
• Sterimol/B2: 2.87416
• Sterimol/B3: 3.12735
• Sterimol/B4: 3.94923
• Sterimol/L: 10.6614

Surface and Volume Properties

• Accessible surface: 317.099
• Positive charged surface: 287.385
• Negative charged surface: 29.7131
• Volume: 130
• Hydrophobic surface: 160.991
• Hydrophilic surface: 156.108

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