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PUBCHEM-ZINC06446148

 MMsINC code: MMs03737719
Type: Ionized
Formula: C29H27Br2N2O+
SMILES:   Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)C[NH+](Cc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C29H26Br2N2O/c30-23-11-13-28-26(15-23)27-16-24(31)12-14-29(27)33(28)20-25(34)19-32(17-21-7-3-1-4-8-21)18-22-9-5-2-6-10-22/h1-16,25,34H,17-20H2/p+1/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 579.356 g/mol  logS: -8.80301  SlogP: 6.7649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149271  Sterimol/B1: 3.83216  Sterimol/B2: 5.50122  Sterimol/B3: 5.90415
  Sterimol/B4: 7.70047  Sterimol/L: 18.1865 
 
 Surface and Volume Properties
  Accessible surface: 781.833  Positive charged surface: 375.046  Negative charged surface: 397.281  Volume: 499.625
  Hydrophobic surface: 759.489  Hydrophilic surface: 22.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03737718
PUBCHEM-ZINC06446148