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CHEMDIV-ZINC06816258

 MMsINC code: MMs01040239
Type: Neutral
Formula: C20H22N4O3
SMILES:   O(CC)c1ccccc1NC(=O)c1nnn(c1C)-c1cc(ccc1OC)C
InChI:   InChI=1/C20H22N4O3/c1-5-27-17-9-7-6-8-15(17)21-20(25)19-14(3)24(23-22-19)16-12-13(2)10-11-18(16)26-4/h6-12H,5H2,1-4H3,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.421 g/mol  logS: -4.39724  SlogP: 3.54374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710574  Sterimol/B1: 2.38024  Sterimol/B2: 2.75  Sterimol/B3: 5.83561
  Sterimol/B4: 7.84301  Sterimol/L: 17.3064 
 
 Surface and Volume Properties
  Accessible surface: 663.186  Positive charged surface: 430.383  Negative charged surface: 232.803  Volume: 353.5
  Hydrophobic surface: 554.419  Hydrophilic surface: 108.767
 
 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.