PUBCHEM-ZINC01999060

MMsINC code: MMs02841550

• Type: Ionized
• Formula: C₁₂H₃₀N₂+2
• SMILES: [NH+](CCCCCCCC[NH+](C)C)(C)C
• InChI: InChI=1/C12H28N2/c1-13(2)11-9-7-5-6-8-10-12-14(3)4/h5-12H2,1-4H3/p+2

Potential Energy
Epot(MMFF94)=18.9439 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 202.386 g/mol
• logS: -1.17506
• SlogP: -0.384
• Reactive groups: 0

Topological Properties

• Globularity: 0.0252777
• Sterimol/B1: 2.61713
• Sterimol/B2: 2.72581
• Sterimol/B3: 3.00138
• Sterimol/B4: 4.51197
• Sterimol/L: 18.3714

Surface and Volume Properties

• Accessible surface: 526.767
• Positive charged surface: 508.915
• Negative charged surface: 17.8514
• Volume: 257.375
• Hydrophobic surface: 413.952
• Hydrophilic surface: 112.815

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