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CHEMBRIDGE-ZINC02875425

 MMsINC code: MMs00731659
Type: Neutral
Formula: C21H24N4O2
SMILES:   O(C)c1ccc(OC)cc1Nc1nc(N2CCCCC2)c2c(n1)cccc2
InChI:   InChI=1/C21H24N4O2/c1-26-15-10-11-19(27-2)18(14-15)23-21-22-17-9-5-4-8-16(17)20(24-21)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)=121.08 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: 0.0576769  Sterimol/B1: 3.1158  Sterimol/B2: 4.33279  Sterimol/B3: 4.48947
  Sterimol/B4: 8.72478  Sterimol/L: 16.1992 
 
 Surface and Volume Properties
  Accessible surface: 641.777  Positive charged surface: 495.416  Negative charged surface: 142.914  Volume: 358.25
  Hydrophobic surface: 573.969  Hydrophilic surface: 67.808
 
 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.