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PUBCHEM-ZINC00130603

 MMsINC code: MMs02634513
Type: Neutral
Formula: C20H20N4O2
SMILES:   Oc1ccccc1\C=N\NC(=O)c1ccc(cc1)Cn1nc(cc1C)C
InChI:   InChI=1/C20H20N4O2/c1-14-11-15(2)24(23-14)13-16-7-9-17(10-8-16)20(26)22-21-12-18-5-3-4-6-19(18)25/h3-12,25H,13H2,1-2H3,(H,22,26)/b21-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.406 g/mol  logS: -3.90093  SlogP: 3.28414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547265  Sterimol/B1: 2.48142  Sterimol/B2: 2.89644  Sterimol/B3: 6.09096
  Sterimol/B4: 6.18997  Sterimol/L: 20.4341 
 
 Surface and Volume Properties
  Accessible surface: 650.117  Positive charged surface: 399.955  Negative charged surface: 250.161  Volume: 344
  Hydrophobic surface: 513.584  Hydrophilic surface: 136.533
 
 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.