NCID-ZINC01687196

MMsINC code: MMs02319889

• Type: Neutral
• Formula: C₈H₁₈N₂+2
• SMILES: [NH+](CC#CC[NH+](C)C)(C)C
• InChI: InChI=1/C8H16N2/c1-9(2)7-5-6-8-10(3)4/h7-8H2,1-4H3/p+2

Potential Energy
Epot(MMFF94)=12.6209 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.246 g/mol
• logS: -0.26578
• SlogP: -2.72119
• Reactive groups: 0

Topological Properties

• Globularity: 0.0903569
• Sterimol/B1: 2.24608
• Sterimol/B2: 2.27396
• Sterimol/B3: 4.10381
• Sterimol/B4: 4.18377
• Sterimol/L: 12.995

Surface and Volume Properties

• Accessible surface: 403.988
• Positive charged surface: 383.992
• Negative charged surface: 19.9956
• Volume: 179.75
• Hydrophobic surface: 255.984
• Hydrophilic surface: 148.004

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