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PUBCHEM-ZINC05891426

 MMsINC code: MMs03431858
Type: Neutral
Formula: C21H28N6O3
SMILES:   O(C)c1c(OC)cc(N(Cc2cnc3nc(nc(N)c3c2C)N)C(C)C)cc1OC
InChI:   InChI=1/C21H28N6O3/c1-11(2)27(14-7-15(28-4)18(30-6)16(8-14)29-5)10-13-9-24-20-17(12(13)3)19(22)25-21(23)26-20/h7-9,11H,10H2,1-6H3,(H4,22,23,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.494 g/mol  logS: -5.44289  SlogP: 3.20482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19982  Sterimol/B1: 2.01089  Sterimol/B2: 5.82918  Sterimol/B3: 6.33305
  Sterimol/B4: 7.57373  Sterimol/L: 16.2596 
 
 Surface and Volume Properties
  Accessible surface: 672.369  Positive charged surface: 525.985  Negative charged surface: 141.348  Volume: 394.375
  Hydrophobic surface: 418.917  Hydrophilic surface: 253.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.