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OTAVA-ZINC01892351

 MMsINC code: MMs02565046
Type: Tautomer
Formula: C23H18BrNO
SMILES:   Brc1ccc(\N=C\2/C=C(Oc3c/2cc(cc3)CC)c2ccccc2)cc1
InChI:   InChI=1/C23H18BrNO/c1-2-16-8-13-22-20(14-16)21(25-19-11-9-18(24)10-12-19)15-23(26-22)17-6-4-3-5-7-17/h3-15H,2H2,1H3/b25-21-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.307 g/mol  logS: -8.54665  SlogP: 6.56577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481507  Sterimol/B1: 3.1217  Sterimol/B2: 3.37982  Sterimol/B3: 4.30968
  Sterimol/B4: 6.4956  Sterimol/L: 17.6925 
 
 Surface and Volume Properties
  Accessible surface: 593.362  Positive charged surface: 295.524  Negative charged surface: 297.838  Volume: 359
  Hydrophobic surface: 559.803  Hydrophilic surface: 33.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02565045
OTAVA-ZINC01892351