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PUBCHEM-ZINC04773525

 MMsINC code: MMs03169028
Type: Ionized
Formula: C28H44N2+2
SMILES:   [NH+](Cc1ccccc1)(Cc1ccccc1)C\C=C\C[NH+](CCCCC)CCCCC
InChI:   InChI=1/C28H42N2/c1-3-5-13-21-29(22-14-6-4-2)23-15-16-24-30(25-27-17-9-7-10-18-27)26-28-19-11-8-12-20-28/h7-12,15-20H,3-6,13-14,21-26H2,1-2H3/p+2/b16-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.674 g/mol  logS: -6.498  SlogP: 4.626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197852  Sterimol/B1: 4.1472  Sterimol/B2: 5.60309  Sterimol/B3: 6.16532
  Sterimol/B4: 6.58044  Sterimol/L: 18.958 
 
 Surface and Volume Properties
  Accessible surface: 732.031  Positive charged surface: 540.372  Negative charged surface: 191.659  Volume: 486.75
  Hydrophobic surface: 648.367  Hydrophilic surface: 83.664
 
 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: 0
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Parent related molecule:


MMs03169027
PUBCHEM-ZINC04773525