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CHEMDIV-ZINC06743690

 MMsINC code: MMs01008387
Type: Neutral
Formula: C24H24N4O2
SMILES:   O(CCC)c1ccc(cc1)C=1N=C(Nc2c(N=1)cc(OCC)cc2)c1ccncc1
InChI:   InChI=1/C24H24N4O2/c1-3-15-30-19-7-5-17(6-8-19)23-27-22-16-20(29-4-2)9-10-21(22)26-24(28-23)18-11-13-25-14-12-18/h5-14,16H,3-4,15H2,1-2H3,(H,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.482 g/mol  logS: -5.57679  SlogP: 5.2197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288204  Sterimol/B1: 3.25757  Sterimol/B2: 3.7662  Sterimol/B3: 5.11724
  Sterimol/B4: 8.5753  Sterimol/L: 21.3507 
 
 Surface and Volume Properties
  Accessible surface: 723.46  Positive charged surface: 499.417  Negative charged surface: 224.043  Volume: 396.75
  Hydrophobic surface: 611.403  Hydrophilic surface: 112.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.