PUBCHEM-ZINC03650029

MMsINC code: MMs03033699

• Type: Ionized
• Formula: C₁₁H₂₈N₂+2
• SMILES: [NH+](CCCCCCC[NH+](C)C)(C)C
• InChI: InChI=1/C11H26N2/c1-12(2)10-8-6-5-7-9-11-13(3)4/h5-11H2,1-4H3/p+2

Potential Energy
Epot(MMFF94)=18.9945 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 188.359 g/mol
• logS: -0.65984
• SlogP: -0.7741
• Reactive groups: 0

Topological Properties

• Globularity: 0.0299768
• Sterimol/B1: 2.44028
• Sterimol/B2: 2.70308
• Sterimol/B3: 2.98574
• Sterimol/B4: 4.46865
• Sterimol/L: 17.1188

Surface and Volume Properties

• Accessible surface: 496.964
• Positive charged surface: 483.558
• Negative charged surface: 13.4055
• Volume: 241.375
• Hydrophobic surface: 382.327
• Hydrophilic surface: 114.637

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