PUBCHEM-ZINC04977314

MMsINC code: MMs03187145

• Type: Ionized
• Formula: C₁₃H₃₀N+
• SMILES: [NH+](CCCCCC)(CCCCCC)C
• InChI: InChI=1/C13H29N/c1-4-6-8-10-12-14(3)13-11-9-7-5-2/h4-13H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=6.26005 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 200.39 g/mol
• logS: -3.61332
• SlogP: 2.6617
• Reactive groups: 0

Topological Properties

• Globularity: 0.036546
• Sterimol/B1: 2.44912
• Sterimol/B2: 2.6596
• Sterimol/B3: 3.8055
• Sterimol/B4: 4.93116
• Sterimol/L: 19.4647

Surface and Volume Properties

• Accessible surface: 539.748
• Positive charged surface: 465.945
• Negative charged surface: 73.8033
• Volume: 258.25
• Hydrophobic surface: 461.775
• Hydrophilic surface: 77.973

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 1
• 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