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PUBCHEM-ZINC03090176

 MMsINC code: MMs02992090
Type: Neutral
Formula: C27H26BrN3O3
SMILES:   Brc1ccc(cc1)C(NNC(=O)/C(/NC(=O)c1ccccc1)=C/c1ccc(OCCC)cc1)=C
InChI:   InChI=1/C27H26BrN3O3/c1-3-17-34-24-15-9-20(10-16-24)18-25(29-26(32)22-7-5-4-6-8-22)27(33)31-30-19(2)21-11-13-23(28)14-12-21/h4-16,18,30H,2-3,17H2,1H3,(H,29,32)(H,31,33)/b25-18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.427 g/mol  logS: -7.73957  SlogP: 5.3005  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0159914  Sterimol/B1: 3.03349  Sterimol/B2: 3.67092  Sterimol/B3: 3.76785
  Sterimol/B4: 9.23645  Sterimol/L: 24.973 
 
 Surface and Volume Properties
  Accessible surface: 820.419  Positive charged surface: 405.472  Negative charged surface: 414.947  Volume: 469
  Hydrophobic surface: 684.756  Hydrophilic surface: 135.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.