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IBS-ZINC02428568

 MMsINC code: MMs01860994
Type: Neutral
Formula: C24H26N4O3
SMILES:   O(C)c1c(OC)cc(cc1OC)-c1nc2nc3c(nc2n1C1CCCCC1)cccc3
InChI:   InChI=1/C24H26N4O3/c1-29-19-13-15(14-20(30-2)21(19)31-3)23-27-22-24(28(23)16-9-5-4-6-10-16)26-18-12-8-7-11-17(18)25-22/h7-8,11-14,16H,4-6,9-10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.497 g/mol  logS: -7.77985  SlogP: 5.273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831741  Sterimol/B1: 2.35922  Sterimol/B2: 3.97735  Sterimol/B3: 5.52209
  Sterimol/B4: 8.86206  Sterimol/L: 18.1626 
 
 Surface and Volume Properties
  Accessible surface: 683.844  Positive charged surface: 514.854  Negative charged surface: 168.99  Volume: 402.75
  Hydrophobic surface: 601.799  Hydrophilic surface: 82.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.