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PUBCHEM-ZINC01201980

 MMsINC code: MMs02787033
Type: Neutral
Formula: C24H21BrN2O3
SMILES:   Brc1ccccc1C(=O)N\C(=C\c1ccc(OC)cc1)\C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C24H21BrN2O3/c1-16-7-11-18(12-8-16)26-24(29)22(15-17-9-13-19(30-2)14-10-17)27-23(28)20-5-3-4-6-21(20)25/h3-15H,1-2H3,(H,26,29)(H,27,28)/b22-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.347 g/mol  logS: -7.4814  SlogP: 5.17572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267059  Sterimol/B1: 3.15884  Sterimol/B2: 4.63928  Sterimol/B3: 5.43694
  Sterimol/B4: 7.5319  Sterimol/L: 19.3127 
 
 Surface and Volume Properties
  Accessible surface: 689.206  Positive charged surface: 371.497  Negative charged surface: 317.71  Volume: 406.125
  Hydrophobic surface: 633.457  Hydrophilic surface: 55.749
 
 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.