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PUBCHEM-ZINC02518589

 MMsINC code: MMs02891718
Type: Neutral
Formula: C25H23N3O6
SMILES:   O(C(=O)c1ccc(OC)cc1)c1cc(ccc1)\C=N\NC(=O)C(=O)Nc1ccc(OCC)cc1
InChI:   InChI=1/C25H23N3O6/c1-3-33-21-13-9-19(10-14-21)27-23(29)24(30)28-26-16-17-5-4-6-22(15-17)34-25(31)18-7-11-20(32-2)12-8-18/h4-16H,3H2,1-2H3,(H,27,29)(H,28,30)/b26-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.474 g/mol  logS: -6.30871  SlogP: 3.4019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127712  Sterimol/B1: 2.48514  Sterimol/B2: 3.03314  Sterimol/B3: 4.03387
  Sterimol/B4: 8.07783  Sterimol/L: 28.9883 
 
 Surface and Volume Properties
  Accessible surface: 814.755  Positive charged surface: 510.237  Negative charged surface: 304.518  Volume: 429.5
  Hydrophobic surface: 613.001  Hydrophilic surface: 201.754
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.