PUBCHEM-ZINC04616394

MMsINC code: MMs03141999

• Type: Ionized
• Formula: C₆H₁₈N₂+2
• SMILES: [NH3+]C(C([NH3+])(C)C)(C)C
• InChI: InChI=1/C6H16N2/c1-5(2,7)6(3,4)8/h7-8H2,1-4H3/p+2

Potential Energy
Epot(MMFF94)=58.4402 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.224 g/mol
• logS: -0.23332
• SlogP: -0.9726
• Reactive groups: 0

Topological Properties

• Globularity: 0.6184
• Sterimol/B1: 2.40699
• Sterimol/B2: 2.64256
• Sterimol/B3: 4.03713
• Sterimol/B4: 4.90692
• Sterimol/L: 7.93107

Surface and Volume Properties

• Accessible surface: 314.703
• Positive charged surface: 253.771
• Negative charged surface: 60.9318
• Volume: 146
• Hydrophobic surface: 157.897
• Hydrophilic surface: 156.806

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