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CHEMBRIDGE-ZINC03188051

 MMsINC code: MMs00752736
Type: Neutral
Formula: C24H22Br2N2O
SMILES:   Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)CN1CCCc2c1cccc2
InChI:   InChI=1/C24H22Br2N2O/c25-17-7-9-23-20(12-17)21-13-18(26)8-10-24(21)28(23)15-19(29)14-27-11-3-5-16-4-1-2-6-22(16)27/h1-2,4,6-10,12-13,19,29H,3,5,11,14-15H2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.261 g/mol  logS: -7.5011  SlogP: 6.39957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084064  Sterimol/B1: 2.60246  Sterimol/B2: 4.8029  Sterimol/B3: 5.17908
  Sterimol/B4: 7.87141  Sterimol/L: 17.5463 
 
 Surface and Volume Properties
  Accessible surface: 703.822  Positive charged surface: 316.37  Negative charged surface: 376.083  Volume: 416.875
  Hydrophobic surface: 668.5  Hydrophilic surface: 35.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.