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PUBCHEM-ZINC06051183

 MMsINC code: MMs03515680
Type: Neutral
Formula: C25H24N2O4
SMILES:   o1c2c(nc1-c1ccc(NC(=O)c3ccc(OCCCC)cc3)cc1)cc(OC)cc2
InChI:   InChI=1/C25H24N2O4/c1-3-4-15-30-20-11-7-17(8-12-20)24(28)26-19-9-5-18(6-10-19)25-27-22-16-21(29-2)13-14-23(22)31-25/h5-14,16H,3-4,15H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -7.8155  SlogP: 5.9346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00704766  Sterimol/B1: 2.46605  Sterimol/B2: 3.17332  Sterimol/B3: 3.33879
  Sterimol/B4: 5.52861  Sterimol/L: 27.4678 
 
 Surface and Volume Properties
  Accessible surface: 762.164  Positive charged surface: 497.069  Negative charged surface: 265.095  Volume: 404.875
  Hydrophobic surface: 646.056  Hydrophilic surface: 116.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.