PUBCHEM-ZINC05356654

MMsINC code: MMs03247221

• Type: Ionized
• Formula: C₅H₁₆N₂+2
• SMILES: [NH3+]CC(C[NH3+])(C)C
• InChI: InChI=1/C5H14N2/c1-5(2,3-6)4-7/h3-4,6-7H2,1-2H3/p+2

Potential Energy
Epot(MMFF94)=26.9248 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: 0.33083
• Sterimol/B1: 2.15622
• Sterimol/B2: 2.39486
• Sterimol/B3: 3.95046
• Sterimol/B4: 4.91162
• Sterimol/L: 9.26634

Surface and Volume Properties

• Accessible surface: 300.518
• Positive charged surface: 272.203
• Negative charged surface: 28.3145
• Volume: 130.5
• Hydrophobic surface: 139.696
• Hydrophilic surface: 160.822

Pharmacophoric Properties

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