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CHEMDIV-ZINC04936010

 MMsINC code: MMs00970835
Type: Neutral
Formula: C22H20N8O
SMILES:   O=C(Nc1cc2nc([nH]c2cc1)-c1cccnc1)CCC=1C(=Nc2n(ncn2)C=1C)C
InChI:   InChI=1/C22H20N8O/c1-13-17(14(2)30-22(26-13)24-12-25-30)6-8-20(31)27-16-5-7-18-19(10-16)29-21(28-18)15-4-3-9-23-11-15/h3-5,7,9-12H,6,8H2,1-2H3,(H,27,31)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.457 g/mol  logS: -5.28678  SlogP: 3.9723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385185  Sterimol/B1: 2.33328  Sterimol/B2: 2.87242  Sterimol/B3: 6.21312
  Sterimol/B4: 7.60345  Sterimol/L: 22.8907 
 
 Surface and Volume Properties
  Accessible surface: 694.969  Positive charged surface: 451.121  Negative charged surface: 243.848  Volume: 383.375
  Hydrophobic surface: 490.217  Hydrophilic surface: 204.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.