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CHEMDIV-ZINC04935368

 MMsINC code: MMs00970621
Type: Neutral
Formula: C25H26N4O
SMILES:   O=C(Nc1ccc(cc1C)C)CCC=1C(=Nc2n(nc(c2)-c2ccccc2)C=1C)C
InChI:   InChI=1/C25H26N4O/c1-16-10-12-22(17(2)14-16)27-25(30)13-11-21-18(3)26-24-15-23(28-29(24)19(21)4)20-8-6-5-7-9-20/h5-10,12,14-15H,11,13H2,1-4H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.51 g/mol  logS: -6.01619  SlogP: 5.92284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367689  Sterimol/B1: 3.2596  Sterimol/B2: 4.15843  Sterimol/B3: 5.21823
  Sterimol/B4: 6.55569  Sterimol/L: 22.7896 
 
 Surface and Volume Properties
  Accessible surface: 721.431  Positive charged surface: 414.959  Negative charged surface: 306.472  Volume: 403.75
  Hydrophobic surface: 652.764  Hydrophilic surface: 68.667
 
 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.