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PEAKDALE-ZINC01497360

 MMsINC code: MMs02610352
Type: Neutral
Formula: C19H15BrN2O2
SMILES:   Brc1cnc(Oc2ccccc2C(=O)CCc2ccccc2)nc1
InChI:   InChI=1/C19H15BrN2O2/c20-15-12-21-19(22-13-15)24-18-9-5-4-8-16(18)17(23)11-10-14-6-2-1-3-7-14/h1-9,12-13H,10-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.245 g/mol  logS: -5.77878  SlogP: 4.84687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929379  Sterimol/B1: 3.31959  Sterimol/B2: 4.03212  Sterimol/B3: 6.28409
  Sterimol/B4: 6.31457  Sterimol/L: 15.4416 
 
 Surface and Volume Properties
  Accessible surface: 610.66  Positive charged surface: 325.42  Negative charged surface: 285.239  Volume: 326.875
  Hydrophobic surface: 573.491  Hydrophilic surface: 37.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.