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PUBCHEM-ZINC06446150

MMsINC code: MMs03737722

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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=90.1421 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: 0.0865949  Sterimol/B1: 3.29986  Sterimol/B2: 3.62475  Sterimol/B3: 5.24527
  Sterimol/B4: 10.3302  Sterimol/L: 17.9854 
 
 Surface and Volume Properties
  Accessible surface: 806.044  Positive charged surface: 364.381  Negative charged surface: 430.889  Volume: 497.75
  Hydrophobic surface: 774.014  Hydrophilic surface: 32.03
 
 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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MMs03737721
PUBCHEM-ZINC06446150