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PUBCHEM-ZINC04529930

 MMsINC code: MMs03129283
Type: Neutral
Formula: C22H32N4O4+2
SMILES:   OCCNC(=O)c1ccc[n+](c1)CCCCCC[n+]1cc(ccc1)C(=O)NCCO
InChI:   InChI=1/C22H30N4O4/c27-15-9-23-21(29)19-7-5-13-25(17-19)11-3-1-2-4-12-26-14-6-8-20(18-26)22(30)24-10-16-28/h5-8,13-14,17-18,27-28H,1-4,9-12,15-16H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.522 g/mol  logS: -1.09644  SlogP: 0.4992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160983  Sterimol/B1: 2.43737  Sterimol/B2: 3.23515  Sterimol/B3: 3.83076
  Sterimol/B4: 7.91278  Sterimol/L: 26.5971 
 
 Surface and Volume Properties
  Accessible surface: 785.892  Positive charged surface: 618.791  Negative charged surface: 167.101  Volume: 418.375
  Hydrophobic surface: 545.044  Hydrophilic surface: 240.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.