PUBCHEM-ZINC02014186

MMsINC code: MMs02850946

• Type: Ionized
• Formula: C₈H₂₂N₂+2
• SMILES: [NH2+](CC(C)C)CCCC[NH3+]
• InChI: InChI=1/C8H20N2/c1-8(2)7-10-6-4-3-5-9/h8,10H,3-7,9H2,1-2H3/p+2

Potential Energy
Epot(MMFF94)=14.6878 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.278 g/mol
• logS: -0.13435
• SlogP: -0.7721
• Reactive groups: 0

Topological Properties

• Globularity: 0.0443273
• Sterimol/B1: 2.18365
• Sterimol/B2: 2.57575
• Sterimol/B3: 3.22925
• Sterimol/B4: 4.69777
• Sterimol/L: 14.4677

Surface and Volume Properties

• Accessible surface: 414.251
• Positive charged surface: 368.233
• Negative charged surface: 46.0181
• Volume: 183.5
• Hydrophobic surface: 271.142
• Hydrophilic surface: 143.109

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