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CHEMDIV-ZINC04935741

 MMsINC code: MMs00970737
Type: Neutral
Formula: C26H28N4O
SMILES:   O=C(Nc1ccc(cc1C)C)CCC=1C(=Nc2n(nc(C)c2-c2ccccc2)C=1C)C
InChI:   InChI=1/C26H28N4O/c1-16-11-13-23(17(2)15-16)28-24(31)14-12-22-18(3)27-26-25(21-9-7-6-8-10-21)19(4)29-30(26)20(22)5/h6-11,13,15H,12,14H2,1-5H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.537 g/mol  logS: -6.36078  SlogP: 6.23126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552077  Sterimol/B1: 3.77468  Sterimol/B2: 4.39766  Sterimol/B3: 5.12339
  Sterimol/B4: 5.45983  Sterimol/L: 21.7629 
 
 Surface and Volume Properties
  Accessible surface: 746.521  Positive charged surface: 450.119  Negative charged surface: 296.403  Volume: 422.5
  Hydrophobic surface: 688.882  Hydrophilic surface: 57.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.