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PUBCHEM-ZINC02936739

 MMsINC code: MMs02962545
Type: Neutral
Formula: C23H18BrClN2O3
SMILES:   Brc1cc(\C=C\C(=O)Nc2cc(NC(=O)c3ccccc3Cl)ccc2)c(OC)cc1
InChI:   InChI=1/C23H18BrClN2O3/c1-30-21-11-10-16(24)13-15(21)9-12-22(28)26-17-5-4-6-18(14-17)27-23(29)19-7-2-3-8-20(19)25/h2-14H,1H3,(H,26,28)(H,27,29)/b12-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.765 g/mol  logS: -7.70574  SlogP: 6.0153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237498  Sterimol/B1: 2.09755  Sterimol/B2: 2.30323  Sterimol/B3: 5.40693
  Sterimol/B4: 9.59472  Sterimol/L: 20.3381 
 
 Surface and Volume Properties
  Accessible surface: 731.784  Positive charged surface: 354.695  Negative charged surface: 377.089  Volume: 405.375
  Hydrophobic surface: 653.4  Hydrophilic surface: 78.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.