NCID-ZINC01689803

MMsINC code: MMs02322219

• Type: Tautomer
• Formula: C₁₁H₂₈N₂+2
• SMILES: [NH3+]CCCCCCCCCCC[NH3+]
• InChI: InChI=1/C11H26N2/c12-10-8-6-4-2-1-3-5-7-9-11-13/h1-13H2/p+2

Potential Energy
Epot(MMFF94)=-0.320068 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 188.359 g/mol
• logS: -2.30766
• SlogP: 0.9811
• Reactive groups: 0

Topological Properties

• Globularity: 0.0198035
• Sterimol/B1: 2.13763
• Sterimol/B2: 2.36899
• Sterimol/B3: 2.3912
• Sterimol/B4: 3.00178
• Sterimol/L: 19.3493

Surface and Volume Properties

• Accessible surface: 523.837
• Positive charged surface: 489.403
• Negative charged surface: 34.4342
• Volume: 237.625
• Hydrophobic surface: 361.043
• Hydrophilic surface: 162.794

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