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PUBCHEM-ZINC05672740

 MMsINC code: MMs03342820
Type: Neutral
Formula: C23H32N4O+2
SMILES:   O(CC)c1ccccc1CNc1[n+](c2c([nH]1)cccc2)CC[NH+]1CCCCC1
InChI:   InChI=1/C23H30N4O/c1-2-28-22-13-7-4-10-19(22)18-24-23-25-20-11-5-6-12-21(20)27(23)17-16-26-14-8-3-9-15-26/h4-7,10-13H,2-3,8-9,14-18H2,1H3,(H,24,25)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.536 g/mol  logS: -4.84554  SlogP: 3.0678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215333  Sterimol/B1: 2.45122  Sterimol/B2: 6.46911  Sterimol/B3: 8.02782
  Sterimol/B4: 8.39292  Sterimol/L: 14.437 
 
 Surface and Volume Properties
  Accessible surface: 711.512  Positive charged surface: 524.996  Negative charged surface: 186.516  Volume: 402.625
  Hydrophobic surface: 624.663  Hydrophilic surface: 86.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  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
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Ions/Tautomers related molecules: no related molecules available.