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IBS-ZINC04566492

 MMsINC code: MMs01886987
Type: Neutral
Formula: C24H36NO+
SMILES:   O(CCC[n+]1ccccc1)c1ccc(cc1CCCCC)CCCCC
InChI:   InChI=1/C24H36NO/c1-3-5-8-13-22-15-16-24(23(21-22)14-9-6-4-2)26-20-12-19-25-17-10-7-11-18-25/h7,10-11,15-18,21H,3-6,8-9,12-14,19-20H2,1-2H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.558 g/mol  logS: -6.799  SlogP: 6.17494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043531  Sterimol/B1: 3.29194  Sterimol/B2: 3.33728  Sterimol/B3: 4.13003
  Sterimol/B4: 9.98411  Sterimol/L: 21.6256 
 
 Surface and Volume Properties
  Accessible surface: 767.761  Positive charged surface: 581.677  Negative charged surface: 186.084  Volume: 406.125
  Hydrophobic surface: 687.356  Hydrophilic surface: 80.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.