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CHEMDIV-ZINC06803047

 MMsINC code: MMs01030184
Type: Neutral
Formula: C22H22N8
SMILES:   [nH]1nc(C)c(CCc2nc-3n(n2)C(=Nc2c-3cccc2)NCc2cccnc2)c1C
InChI:   InChI=1/C22H22N8/c1-14-17(15(2)28-27-14)9-10-20-26-21-18-7-3-4-8-19(18)25-22(30(21)29-20)24-13-16-6-5-11-23-12-16/h3-8,11-12H,9-10,13H2,1-2H3,(H,24,25)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.474 g/mol  logS: -4.33351  SlogP: 3.37058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368346  Sterimol/B1: 3.28898  Sterimol/B2: 3.89773  Sterimol/B3: 7.21284
  Sterimol/B4: 7.90534  Sterimol/L: 16.6087 
 
 Surface and Volume Properties
  Accessible surface: 710.012  Positive charged surface: 483.958  Negative charged surface: 226.054  Volume: 383.875
  Hydrophobic surface: 569.964  Hydrophilic surface: 140.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.