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PUBCHEM-ZINC01353275

 MMsINC code: MMs02798771
Type: Neutral
Formula: C22H27N3O5
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)Nc1ccc(nc1)NC(=O)C1CCCCC1
InChI:   InChI=1/C22H27N3O5/c1-28-17-11-15(12-18(29-2)20(17)30-3)22(27)24-16-9-10-19(23-13-16)25-21(26)14-7-5-4-6-8-14/h9-14H,4-8H2,1-3H3,(H,24,27)(H,23,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.474 g/mol  logS: -4.61574  SlogP: 3.8785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235752  Sterimol/B1: 2.16189  Sterimol/B2: 3.14765  Sterimol/B3: 3.7077
  Sterimol/B4: 9.33006  Sterimol/L: 22.523 
 
 Surface and Volume Properties
  Accessible surface: 720.983  Positive charged surface: 576.218  Negative charged surface: 144.765  Volume: 392.625
  Hydrophobic surface: 613.006  Hydrophilic surface: 107.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.