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PUBCHEM-ZINC06005932

 MMsINC code: MMs03485149
Type: Neutral
Formula: C22H28N3O4+
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)NCCCc1[n+](c2c([nH]1)cccc2)CC
InChI:   InChI=1/C22H27N3O4/c1-5-25-17-10-7-6-9-16(17)24-20(25)11-8-12-23-22(26)15-13-18(27-2)21(29-4)19(14-15)28-3/h6-7,9-10,13-14H,5,8,11-12H2,1-4H3,(H,23,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.483 g/mol  logS: -4.16164  SlogP: 3.13007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489216  Sterimol/B1: 2.0633  Sterimol/B2: 2.43909  Sterimol/B3: 5.58629
  Sterimol/B4: 8.3551  Sterimol/L: 19.718 
 
 Surface and Volume Properties
  Accessible surface: 725.847  Positive charged surface: 559.213  Negative charged surface: 166.635  Volume: 392.75
  Hydrophobic surface: 592.036  Hydrophilic surface: 133.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.