PUBCHEM-ZINC05112431

MMsINC code: MMs03200883

• Type: Ionized
• Formula: C₆H₁₄N₂+2
• SMILES: [NH3+]C(CCC[NH3+])C#C
• InChI: InChI=1/C6H12N2/c1-2-6(8)4-3-5-7/h1,6H,3-5,7-8H2/p+2/t6-/m1/s1

Potential Energy
Epot(MMFF94)=7.99872 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 114.192 g/mol
• logS: -0.24667
• SlogP: -1.74779
• Reactive groups: 0

Topological Properties

• Globularity: 0.0795147
• Sterimol/B1: 2.077
• Sterimol/B2: 2.89689
• Sterimol/B3: 2.93385
• Sterimol/B4: 4.73621
• Sterimol/L: 11.7257

Surface and Volume Properties

• Accessible surface: 341.849
• Positive charged surface: 266.367
• Negative charged surface: 75.4812
• Volume: 139
• Hydrophobic surface: 188.547
• Hydrophilic surface: 153.302

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