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PUBCHEM-ZINC06212128

 MMsINC code: MMs03616610
Type: Neutral
Formula: C27H29Br2N2O2+
SMILES:   Brc1cc(Br)cc(-c2[n+](c3c([nH]2)cccc3)-c2cc(C(C)(C)C)c(O)c(c2
)C(C)(C)C)c1O
InChI:   InChI=1/C27H28Br2N2O2/c1-26(2,3)18-13-16(14-19(24(18)33)27(4,5)6)31-22-10-8-7-9-21(22)30-25(31)17-11-15(28)12-20(29)23(17)32/h7-14H,1-6H3,(H2,30,32,33)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 573.349 g/mol  logS: -11.0529  SlogP: 7.6428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.375942  Sterimol/B1: 2.79827  Sterimol/B2: 4.31477  Sterimol/B3: 6.88454
  Sterimol/B4: 10.8461  Sterimol/L: 13.0969 
 
 Surface and Volume Properties
  Accessible surface: 717.994  Positive charged surface: 363.519  Negative charged surface: 354.475  Volume: 478.75
  Hydrophobic surface: 548.736  Hydrophilic surface: 169.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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.