PUBCHEM-ZINC01529509

MMsINC code: MMs02812907

• Type: Ionized
• Formula: C₅H₁₆N₂+2
• SMILES: [NH2+](CCCC[NH3+])C
• InChI: InChI=1/C5H14N2/c1-7-5-3-2-4-6/h7H,2-6H2,1H3/p+2

Potential Energy
Epot(MMFF94)=12.3139 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 104.197 g/mol
• logS: 0.5964
• SlogP: -1.7983
• Reactive groups: 0

Topological Properties

• Globularity: 0.0609951
• Sterimol/B1: 2.21993
• Sterimol/B2: 2.38684
• Sterimol/B3: 2.38876
• Sterimol/B4: 2.94403
• Sterimol/L: 11.9471

Surface and Volume Properties

• Accessible surface: 333.166
• Positive charged surface: 325.122
• Negative charged surface: 8.04375
• Volume: 131.25
• Hydrophobic surface: 185.352
• Hydrophilic surface: 147.814

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