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CHEMBRIDGE-ZINC04819476

 MMsINC code: MMs00791518
Type: Neutral
Formula: C25H24N2O4
SMILES:   O(C)c1cc(OC)ccc1\C=C(\NC(=O)c1cc(ccc1)C)/C(=O)Nc1ccccc1
InChI:   InChI=1/C25H24N2O4/c1-17-8-7-9-19(14-17)24(28)27-22(25(29)26-20-10-5-4-6-11-20)15-18-12-13-21(30-2)16-23(18)31-3/h4-16H,1-3H3,(H,26,29)(H,27,28)/b22-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -6.44139  SlogP: 4.42182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593344  Sterimol/B1: 2.2733  Sterimol/B2: 2.46883  Sterimol/B3: 5.1172
  Sterimol/B4: 13.2127  Sterimol/L: 17.9488 
 
 Surface and Volume Properties
  Accessible surface: 720.432  Positive charged surface: 462.414  Negative charged surface: 258.019  Volume: 406
  Hydrophobic surface: 653.176  Hydrophilic surface: 67.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.