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PUBCHEM-ZINC02552569

 MMsINC code: MMs02899793
Type: Neutral
Formula: C24H21BrN2O4
SMILES:   Brc1cc(\C=N\NC(=O)Cc2ccccc2)c(OC(=O)c2ccc(OCC)cc2)cc1
InChI:   InChI=1/C24H21BrN2O4/c1-2-30-21-11-8-18(9-12-21)24(29)31-22-13-10-20(25)15-19(22)16-26-27-23(28)14-17-6-4-3-5-7-17/h3-13,15-16H,2,14H2,1H3,(H,27,28)/b26-16+

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Potential Energy
Epot(MMFF94)=133.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.346 g/mol  logS: -7.18166  SlogP: 4.75977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795844  Sterimol/B1: 2.38394  Sterimol/B2: 3.27741  Sterimol/B3: 4.70721
  Sterimol/B4: 8.77927  Sterimol/L: 18.3074 
 
 Surface and Volume Properties
  Accessible surface: 688.364  Positive charged surface: 399.207  Negative charged surface: 289.157  Volume: 423.75
  Hydrophobic surface: 586.322  Hydrophilic surface: 102.042
 
 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.