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CHEMBRIDGE-ZINC02373735

 MMsINC code: MMs00708483
Type: Neutral
Formula: C28H25N3O3
SMILES:   o1c2ncnc(NCCc3cc(OC)c(OC)cc3)c2c(c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C28H25N3O3/c1-32-22-14-13-19(17-23(22)33-2)15-16-29-27-25-24(20-9-5-3-6-10-20)26(21-11-7-4-8-12-21)34-28(25)31-18-30-27/h3-14,17-18H,15-16H2,1-2H3,(H,29,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.526 g/mol  logS: -9.35698  SlogP: 6.22857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854112  Sterimol/B1: 2.31123  Sterimol/B2: 6.10774  Sterimol/B3: 6.39754
  Sterimol/B4: 7.17769  Sterimol/L: 21.4011 
 
 Surface and Volume Properties
  Accessible surface: 759.712  Positive charged surface: 539.997  Negative charged surface: 214.591  Volume: 440.375
  Hydrophobic surface: 646.28  Hydrophilic surface: 113.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.