FRINTON-ZINC01562159

MMsINC code: MMs01727844

• Type: Tautomer
• Formula: C₈H₂₂N₂+2
• SMILES: [NH+](CCCCCC[NH3+])(C)C
• InChI: InChI=1/C8H20N2/c1-10(2)8-6-4-3-5-7-9/h3-9H2,1-2H3/p+2

Potential Energy
Epot(MMFF94)=13.2488 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.278 g/mol
• logS: 0.06191
• SlogP: -1.0668
• Reactive groups: 0

Topological Properties

• Globularity: 0.0449901
• Sterimol/B1: 2.21104
• Sterimol/B2: 2.56531
• Sterimol/B3: 3.20809
• Sterimol/B4: 4.66453
• Sterimol/L: 14.4588

Surface and Volume Properties

• Accessible surface: 416.139
• Positive charged surface: 402.234
• Negative charged surface: 13.905
• Volume: 186.875
• Hydrophobic surface: 277.534
• Hydrophilic surface: 138.605

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