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PUBCHEM-ZINC02855820

 MMsINC code: MMs02940978
Type: Neutral
Formula: C25H21BrN2O4
SMILES:   Brc1ccc(cc1)C1N(NC(=C1)c1ccc(OC)cc1OC(=O)C)C(=O)c1ccccc1
InChI:   InChI=1/C25H21BrN2O4/c1-16(29)32-24-14-20(31-2)12-13-21(24)22-15-23(17-8-10-19(26)11-9-17)28(27-22)25(30)18-6-4-3-5-7-18/h3-15,23,27H,1-2H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.357 g/mol  logS: -6.87261  SlogP: 5.2213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140481  Sterimol/B1: 2.44982  Sterimol/B2: 2.4859  Sterimol/B3: 7.25448
  Sterimol/B4: 11.8262  Sterimol/L: 15.877 
 
 Surface and Volume Properties
  Accessible surface: 727.43  Positive charged surface: 381.661  Negative charged surface: 345.77  Volume: 423.5
  Hydrophobic surface: 652.877  Hydrophilic surface: 74.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.