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NCID-ZINC05004042

 MMsINC code: MMs02426323
Type: Neutral
Formula: C28H33BrN2O3
SMILES:   Brc1cc(C2N(CCCN2Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)c(OCC)cc1
InChI:   InChI=1/C28H33BrN2O3/c1-4-34-27-15-10-23(29)18-26(27)28-30(19-21-6-11-24(32-2)12-7-21)16-5-17-31(28)20-22-8-13-25(33-3)14-9-22/h6-15,18,28H,4-5,16-17,19-20H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 525.487 g/mol  logS: -6.4901  SlogP: 6.9  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163794  Sterimol/B1: 2.38206  Sterimol/B2: 2.399  Sterimol/B3: 8.2649
  Sterimol/B4: 10.4439  Sterimol/L: 19.3095 
 
 Surface and Volume Properties
  Accessible surface: 787.471  Positive charged surface: 519.026  Negative charged surface: 268.445  Volume: 483.875
  Hydrophobic surface: 736.691  Hydrophilic surface: 50.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules: no related molecules available.