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CHEMDIV-ZINC06795102

MMsINC code: MMs01025006

Type: Neutral
Formula: C22H26N2O5
SMILES:   O(C)c1ccc(OC)cc1CCNCc1c2c(n(C)c1C(O)=O)cc(OC)cc2
InChI:   InChI=1/C22H26N2O5/c1-24-19-12-16(28-3)5-7-17(19)18(21(24)22(25)26)13-23-10-9-14-11-15(27-2)6-8-20(14)29-4/h5-8,11-12,23H,9-10,13H2,1-4H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=86.491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.459 g/mol  logS: -3.41212  SlogP: 3.86017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216865  Sterimol/B1: 2.74522  Sterimol/B2: 3.55273  Sterimol/B3: 3.70202
  Sterimol/B4: 9.00293  Sterimol/L: 19.23 
 
 Surface and Volume Properties
  Accessible surface: 704.666  Positive charged surface: 544.031  Negative charged surface: 155.885  Volume: 386.625
  Hydrophobic surface: 580.477  Hydrophilic surface: 124.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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.