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PUBCHEM-ZINC02544313

 MMsINC code: MMs02898225
Type: Neutral
Formula: C24H19BrN2O4
SMILES:   Brc1ccccc1C(Oc1ccc(cc1)\C=N\NC(=O)c1ccc(OCC=C)cc1)=O
InChI:   InChI=1/C24H19BrN2O4/c1-2-15-30-19-13-9-18(10-14-19)23(28)27-26-16-17-7-11-20(12-8-17)31-24(29)21-5-3-4-6-22(21)25/h2-14,16H,1,15H2,(H,27,28)/b26-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.33 g/mol  logS: -7.28921  SlogP: 4.997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138224  Sterimol/B1: 2.35557  Sterimol/B2: 3.50458  Sterimol/B3: 4.31732
  Sterimol/B4: 6.38837  Sterimol/L: 26.7794 
 
 Surface and Volume Properties
  Accessible surface: 768.009  Positive charged surface: 388.646  Negative charged surface: 379.363  Volume: 412
  Hydrophobic surface: 607.914  Hydrophilic surface: 160.095
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.