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PUBCHEM-ZINC04530582

 MMsINC code: MMs03129532
Type: Neutral
Formula: C25H38NO2+
SMILES:   O(CCOCC[n+]1ccccc1)c1ccc(cc1CCCCC)CCCCC
InChI:   InChI=1/C25H38NO2/c1-3-5-8-12-23-14-15-25(24(22-23)13-9-6-4-2)28-21-20-27-19-18-26-16-10-7-11-17-26/h7,10-11,14-17,22H,3-6,8-9,12-13,18-21H2,1-2H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.584 g/mol  logS: -6.73987  SlogP: 5.80144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668787  Sterimol/B1: 2.32204  Sterimol/B2: 3.44617  Sterimol/B3: 6.21923
  Sterimol/B4: 10.1839  Sterimol/L: 22.6791 
 
 Surface and Volume Properties
  Accessible surface: 817.662  Positive charged surface: 627.227  Negative charged surface: 190.435  Volume: 431.375
  Hydrophobic surface: 731.751  Hydrophilic surface: 85.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.