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PUBCHEM-ZINC05502588

 MMsINC code: MMs03289611
Type: Neutral
Formula: C22H20N6O
SMILES:   O=C(N\C(=C/c1ccc(N(C)C)cc1)\c1[nH]c2c(n1)ncnc2)c1ccccc1
InChI:   InChI=1/C22H20N6O/c1-28(2)17-10-8-15(9-11-17)12-18(26-22(29)16-6-4-3-5-7-16)21-25-19-13-23-14-24-20(19)27-21/h3-14H,1-2H3,(H,26,29)(H,23,24,25,27)/b18-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.443 g/mol  logS: -5.48447  SlogP: 3.347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032582  Sterimol/B1: 2.76053  Sterimol/B2: 3.81788  Sterimol/B3: 5.46566
  Sterimol/B4: 7.4313  Sterimol/L: 17.6887 
 
 Surface and Volume Properties
  Accessible surface: 649.052  Positive charged surface: 441.166  Negative charged surface: 207.886  Volume: 371.375
  Hydrophobic surface: 516.854  Hydrophilic surface: 132.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.