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PUBCHEM-ZINC04777295

 MMsINC code: MMs03169927
Type: Neutral
Formula: C22H20N4O3
SMILES:   o1cccc1CNc1nc(nn1C(=O)c1cc(ccc1)C)-c1ccc(OC)cc1
InChI:   InChI=1/C22H20N4O3/c1-15-5-3-6-17(13-15)21(27)26-22(23-14-19-7-4-12-29-19)24-20(25-26)16-8-10-18(28-2)11-9-16/h3-13H,14H2,1-2H3,(H,23,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.427 g/mol  logS: -7.16023  SlogP: 4.42212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207244  Sterimol/B1: 2.79102  Sterimol/B2: 3.14103  Sterimol/B3: 3.34924
  Sterimol/B4: 12.6363  Sterimol/L: 17.5055 
 
 Surface and Volume Properties
  Accessible surface: 687.512  Positive charged surface: 407.156  Negative charged surface: 280.356  Volume: 368.375
  Hydrophobic surface: 590.874  Hydrophilic surface: 96.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.