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CHEMBRIDGE-ZINC01101669

 MMsINC code: MMs00660479
Type: Neutral
Formula: C21H24N4O2
SMILES:   O(C)c1cc(OC)ccc1Nc1nc(nc2c1cccc2)N1CCCCC1
InChI:   InChI=1/C21H24N4O2/c1-26-15-10-11-18(19(14-15)27-2)22-20-16-8-4-5-9-17(16)23-21(24-20)25-12-6-3-7-13-25/h4-5,8-11,14H,3,6-7,12-13H2,1-2H3,(H,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.449 g/mol  logS: -5.45006  SlogP: 4.3809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732884  Sterimol/B1: 2.2776  Sterimol/B2: 2.5155  Sterimol/B3: 4.68125
  Sterimol/B4: 11.4179  Sterimol/L: 14.3936 
 
 Surface and Volume Properties
  Accessible surface: 634.574  Positive charged surface: 485.041  Negative charged surface: 145.235  Volume: 355.375
  Hydrophobic surface: 576.843  Hydrophilic surface: 57.731
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.