NCID-ZINC01655634

MMsINC code: MMs02294220

• Type: Tautomer
• Formula: C₆H₁₆N₂+2
• SMILES: [NH2+](C\C=C\C[NH2+]C)C
• InChI: InChI=1/C6H14N2/c1-7-5-3-4-6-8-2/h3-4,7-8H,5-6H2,1-2H3/p+2/b4-3+

Potential Energy
Epot(MMFF94)=3.68682 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.208 g/mol
• logS: 0.41854
• SlogP: -2.071
• Reactive groups: 0

Topological Properties

• Globularity: 0.0666124
• Sterimol/B1: 2.41561
• Sterimol/B2: 2.81844
• Sterimol/B3: 3.1114
• Sterimol/B4: 3.56476
• Sterimol/L: 12.2656

Surface and Volume Properties

• Accessible surface: 359.833
• Positive charged surface: 340.793
• Negative charged surface: 19.0392
• Volume: 145.5
• Hydrophobic surface: 207.218
• Hydrophilic surface: 152.615

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