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PUBCHEM-ZINC00644457

 MMsINC code: MMs02719346
Type: Neutral
Formula: C24H22N6O
SMILES:   O(c1cc(ccc1C)C)c1nc(nc(-n2nc(CC)c(C#N)c2N)c1)-c1ccccc1
InChI:   InChI=1/C24H22N6O/c1-4-19-18(14-25)23(26)30(29-19)21-13-22(31-20-12-15(2)10-11-16(20)3)28-24(27-21)17-8-6-5-7-9-17/h5-13H,4,26H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.481 g/mol  logS: -7.06516  SlogP: 4.75469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10214  Sterimol/B1: 2.81201  Sterimol/B2: 3.88195  Sterimol/B3: 6.04589
  Sterimol/B4: 10.1163  Sterimol/L: 16.801 
 
 Surface and Volume Properties
  Accessible surface: 707.379  Positive charged surface: 409.662  Negative charged surface: 292.894  Volume: 403.375
  Hydrophobic surface: 542.591  Hydrophilic surface: 164.788
 
 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.