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CHEMDIV-ZINC00934484

 MMsINC code: MMs00859188
Type: Tautomer
Formula: C23H17BrN2O3
SMILES:   Brc1cc(ccc1)C\1N(C(=O)C(=O)/C/1=C(/O)\c1ccc(cc1)C)c1ncccc1
InChI:   InChI=1/C23H17BrN2O3/c1-14-8-10-15(11-9-14)21(27)19-20(16-5-4-6-17(24)13-16)26(23(29)22(19)28)18-7-2-3-12-25-18/h2-13,20,27H,1H3/b21-19-/t20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.304 g/mol  logS: -6.30389  SlogP: 4.87432  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.214376  Sterimol/B1: 3.00172  Sterimol/B2: 3.28895  Sterimol/B3: 7.47302
  Sterimol/B4: 7.99219  Sterimol/L: 15.5438 
 
 Surface and Volume Properties
  Accessible surface: 614.207  Positive charged surface: 305.511  Negative charged surface: 308.696  Volume: 379.375
  Hydrophobic surface: 502.14  Hydrophilic surface: 112.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00859187
CHEMDIV-ZINC00934484