NCID-ZINC01591854

MMsINC code: MMs02246392

• Type: Tautomer
• Formula: C₆H₁₆N₂+2
• SMILES: [NH2+](CC(C)=C)CC[NH3+]
• InChI: InChI=1/C6H14N2/c1-6(2)5-8-4-3-7/h8H,1,3-5,7H2,2H3/p+2

Potential Energy
Epot(MMFF94)=36.5167 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.208 g/mol
• logS: 0.48676
• SlogP: -1.6322
• Reactive groups: 0

Topological Properties

• Globularity: 0.0861539
• Sterimol/B1: 2.12046
• Sterimol/B2: 2.94577
• Sterimol/B3: 3.12504
• Sterimol/B4: 4.95405
• Sterimol/L: 11.4756

Surface and Volume Properties

• Accessible surface: 352.692
• Positive charged surface: 293.946
• Negative charged surface: 58.7461
• Volume: 144.75
• Hydrophobic surface: 200.011
• Hydrophilic surface: 152.681

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