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CHEMBRIDGE-ZINC02854724

 MMsINC code: MMs00727426
Type: Neutral
Formula: C22H20N4O3
SMILES:   o1cccc1CNc1nc(nn1C(=O)Cc1ccc(OC)cc1)-c1ccccc1
InChI:   InChI=1/C22H20N4O3/c1-28-18-11-9-16(10-12-18)14-20(27)26-22(23-15-19-8-5-13-29-19)24-21(25-26)17-6-3-2-4-7-17/h2-13H,14-15H2,1H3,(H,23,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.427 g/mol  logS: -6.74778  SlogP: 4.30807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051142  Sterimol/B1: 2.75369  Sterimol/B2: 4.77714  Sterimol/B3: 4.97938
  Sterimol/B4: 9.77257  Sterimol/L: 19.0748 
 
 Surface and Volume Properties
  Accessible surface: 704.227  Positive charged surface: 433.062  Negative charged surface: 271.165  Volume: 373.125
  Hydrophobic surface: 611.059  Hydrophilic surface: 93.168
 
 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.