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CHEMBRIDGE-ZINC04678042

 MMsINC code: MMs00776110
Type: Neutral
Formula: C22H23N7O2
SMILES:   O(C)c1ccc(N\C(=N/C(NC(=O)c2ccccc2)=N)\Nc2nc(cc(n2)C)C)cc1
InChI:   InChI=1/C22H23N7O2/c1-14-13-15(2)25-21(24-14)29-22(26-17-9-11-18(31-3)12-10-17)28-20(23)27-19(30)16-7-5-4-6-8-16/h4-13H,1-3H3,(H4,23,24,25,26,27,28,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.473 g/mol  logS: -6.11308  SlogP: 3.34681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807342  Sterimol/B1: 2.78374  Sterimol/B2: 5.73277  Sterimol/B3: 6.87131
  Sterimol/B4: 9.07793  Sterimol/L: 16.976 
 
 Surface and Volume Properties
  Accessible surface: 726.333  Positive charged surface: 457.196  Negative charged surface: 269.137  Volume: 394.125
  Hydrophobic surface: 584.674  Hydrophilic surface: 141.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.