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NCID-ZINC05478980

 MMsINC code: MMs02465016
Type: Tautomer
Formula: C22H26Br2N2O2
SMILES:   Brc1cc(cc(/C(=N\CCCC\N=C(/C)\c2cc(cc(Br)c2O)C)/C)c1O)C
InChI:   InChI=1/C22H26Br2N2O2/c1-13-9-17(21(27)19(23)11-13)15(3)25-7-5-6-8-26-16(4)18-10-14(2)12-20(24)22(18)28/h9-12,27-28H,5-8H2,1-4H3/b25-15+,26-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.27 g/mol  logS: -6.80156  SlogP: 6.33804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150958  Sterimol/B1: 2.96789  Sterimol/B2: 3.74885  Sterimol/B3: 4.89226
  Sterimol/B4: 7.23197  Sterimol/L: 22.3016 
 
 Surface and Volume Properties
  Accessible surface: 758.758  Positive charged surface: 416.054  Negative charged surface: 342.705  Volume: 424.75
  Hydrophobic surface: 685.555  Hydrophilic surface: 73.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs02465015
NCID-ZINC05478980