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PUBCHEM-ZINC06504130

 MMsINC code: MMs03773237
Type: Neutral
Formula: C25H24N2O4
SMILES:   o1c2c(nc1-c1ccccc1NC(=O)CCCOc1ccc(OC)cc1)cc(cc2)C
InChI:   InChI=1/C25H24N2O4/c1-17-9-14-23-22(16-17)27-25(31-23)20-6-3-4-7-21(20)26-24(28)8-5-15-30-19-12-10-18(29-2)11-13-19/h3-4,6-7,9-14,16H,5,8,15H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -7.35535  SlogP: 5.60952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153859  Sterimol/B1: 2.33662  Sterimol/B2: 2.73482  Sterimol/B3: 3.59232
  Sterimol/B4: 12.1571  Sterimol/L: 20.5679 
 
 Surface and Volume Properties
  Accessible surface: 745.258  Positive charged surface: 488.482  Negative charged surface: 256.776  Volume: 403.5
  Hydrophobic surface: 666.552  Hydrophilic surface: 78.706
 
 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.