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PUBCHEM-ZINC02532209

 MMsINC code: MMs02895724
Type: Neutral
Formula: C23H19BrN2O3
SMILES:   Brc1cc(\C=N\NC(=O)c2ccc(cc2)C)c(OC(=O)c2ccccc2C)cc1
InChI:   InChI=1/C23H19BrN2O3/c1-15-7-9-17(10-8-15)22(27)26-25-14-18-13-19(24)11-12-21(18)29-23(28)20-6-4-3-5-16(20)2/h3-14H,1-2H3,(H,26,27)/b25-14+

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Potential Energy
Epot(MMFF94)=138.899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.32 g/mol  logS: -7.69044  SlogP: 5.04904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844712  Sterimol/B1: 4.2297  Sterimol/B2: 4.43783  Sterimol/B3: 5.03164
  Sterimol/B4: 8.10089  Sterimol/L: 17.797 
 
 Surface and Volume Properties
  Accessible surface: 676.001  Positive charged surface: 357.064  Negative charged surface: 318.938  Volume: 391.625
  Hydrophobic surface: 619.859  Hydrophilic surface: 56.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.