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IFLAB-ZINC04355138

 MMsINC code: MMs02046152
Type: Neutral
Formula: C21H20N6O
SMILES:   O=C(NNc1ncnc2n(ncc12)-c1cc(ccc1)C)CCc1ccccc1
InChI:   InChI=1/C21H20N6O/c1-15-6-5-9-17(12-15)27-21-18(13-24-27)20(22-14-23-21)26-25-19(28)11-10-16-7-3-2-4-8-16/h2-9,12-14H,10-11H2,1H3,(H,25,28)(H,22,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.432 g/mol  logS: -5.44868  SlogP: 3.19979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203176  Sterimol/B1: 2.47476  Sterimol/B2: 3.23194  Sterimol/B3: 4.16228
  Sterimol/B4: 6.06396  Sterimol/L: 22.8785 
 
 Surface and Volume Properties
  Accessible surface: 677.154  Positive charged surface: 422.264  Negative charged surface: 249.355  Volume: 360.625
  Hydrophobic surface: 542.177  Hydrophilic surface: 134.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.