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CHEMBRIDGE-ZINC04989673

 MMsINC code: MMs00821964
Type: Neutral
Formula: C27H28N4O
SMILES:   O(CCCCC)c1ccc(cc1)\C=N\Nc1nc(nc2c1cccc2)-c1ccc(cc1)C
InChI:   InChI=1/C27H28N4O/c1-3-4-7-18-32-23-16-12-21(13-17-23)19-28-31-27-24-8-5-6-9-25(24)29-26(30-27)22-14-10-20(2)11-15-22/h5-6,8-17,19H,3-4,7,18H2,1-2H3,(H,29,30,31)/b28-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.548 g/mol  logS: -8.83709  SlogP: 6.62022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00538844  Sterimol/B1: 2.37803  Sterimol/B2: 2.50675  Sterimol/B3: 6.34586
  Sterimol/B4: 8.60434  Sterimol/L: 22.321 
 
 Surface and Volume Properties
  Accessible surface: 798.455  Positive charged surface: 493.597  Negative charged surface: 293.786  Volume: 437.25
  Hydrophobic surface: 699.135  Hydrophilic surface: 99.32
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.