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PUBCHEM-ZINC02544322

 MMsINC code: MMs02898234
Type: Neutral
Formula: C26H19BrN2O4
SMILES:   Brc1cc(\C=N\NC(=O)c2c3c(ccc2)cccc3)c(OC(=O)c2ccc(OC)cc2)cc1
InChI:   InChI=1/C26H19BrN2O4/c1-32-21-12-9-18(10-13-21)26(31)33-24-14-11-20(27)15-19(24)16-28-29-25(30)23-8-4-6-17-5-2-3-7-22(17)23/h2-16H,1H3,(H,29,30)/b28-16+

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Potential Energy
Epot(MMFF94)=162.468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.352 g/mol  logS: -8.67086  SlogP: 5.594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585642  Sterimol/B1: 2.15675  Sterimol/B2: 2.47987  Sterimol/B3: 4.82377
  Sterimol/B4: 11.3385  Sterimol/L: 18.5195 
 
 Surface and Volume Properties
  Accessible surface: 697.458  Positive charged surface: 359.571  Negative charged surface: 326.274  Volume: 429.75
  Hydrophobic surface: 622.232  Hydrophilic surface: 75.226
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.