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PUBCHEM-ZINC02898987

 MMsINC code: MMs02956130
Type: Neutral
Formula: C24H21BrN2O3
SMILES:   Brc1ccc(cc1)C(=O)N\C(=C/c1ccc(OC)cc1)\C(=O)NCc1ccccc1
InChI:   InChI=1/C24H21BrN2O3/c1-30-21-13-7-17(8-14-21)15-22(24(29)26-16-18-5-3-2-4-6-18)27-23(28)19-9-11-20(25)12-10-19/h2-15H,16H2,1H3,(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)=133.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.347 g/mol  logS: -6.95152  SlogP: 4.8114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588848  Sterimol/B1: 3.82986  Sterimol/B2: 3.85595  Sterimol/B3: 4.86513
  Sterimol/B4: 9.12255  Sterimol/L: 18.7991 
 
 Surface and Volume Properties
  Accessible surface: 712.918  Positive charged surface: 374.809  Negative charged surface: 338.109  Volume: 408
  Hydrophobic surface: 638.228  Hydrophilic surface: 74.69
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.