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ENAMINE-ZINC05937882

 MMsINC code: MMs01646899
Type: Neutral
Formula: C23H22N4O2
SMILES:   O(C)c1cc(ccc1OC)CCNc1nc(nc2c1cccc2)-c1cccnc1
InChI:   InChI=1/C23H22N4O2/c1-28-20-10-9-16(14-21(20)29-2)11-13-25-23-18-7-3-4-8-19(18)26-22(27-23)17-6-5-12-24-15-17/h3-10,12,14-15H,11,13H2,1-2H3,(H,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.455 g/mol  logS: -5.59979  SlogP: 4.36357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101132  Sterimol/B1: 2.33629  Sterimol/B2: 6.4766  Sterimol/B3: 7.20506
  Sterimol/B4: 7.54115  Sterimol/L: 17.5803 
 
 Surface and Volume Properties
  Accessible surface: 704.1  Positive charged surface: 496.158  Negative charged surface: 195.618  Volume: 377.875
  Hydrophobic surface: 624.156  Hydrophilic surface: 79.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.