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PUBCHEM-ZINC06189906

 MMsINC code: MMs03590360
Type: Neutral
Formula: C22H20N2O2
SMILES:   o1c2ncnc(Oc3cc(ccc3C(C)C)C)c2cc1-c1ccccc1
InChI:   InChI=1/C22H20N2O2/c1-14(2)17-10-9-15(3)11-20(17)26-22-18-12-19(16-7-5-4-6-8-16)25-21(18)23-13-24-22/h4-14H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.414 g/mol  logS: -8.65155  SlogP: 6.11392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124888  Sterimol/B1: 2.34099  Sterimol/B2: 3.5468  Sterimol/B3: 6.27482
  Sterimol/B4: 8.25301  Sterimol/L: 17.3569 
 
 Surface and Volume Properties
  Accessible surface: 617.797  Positive charged surface: 380.995  Negative charged surface: 232.92  Volume: 345
  Hydrophobic surface: 508.945  Hydrophilic surface: 108.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.