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CHEMBRIDGE-ZINC01155690

 MMsINC code: MMs00673984
Type: Neutral
Formula: C23H20N2O3
SMILES:   O(c1c(n[nH]c1C)-c1ccc(OC)cc1O)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C23H20N2O3/c1-15-23(22(25-24-15)20-13-12-19(27-2)14-21(20)26)28-18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-14,26H,1-2H3,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.424 g/mol  logS: -6.42701  SlogP: 5.55862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134148  Sterimol/B1: 2.29423  Sterimol/B2: 3.56684  Sterimol/B3: 5.33054
  Sterimol/B4: 11.8897  Sterimol/L: 15.7681 
 
 Surface and Volume Properties
  Accessible surface: 640.507  Positive charged surface: 388.612  Negative charged surface: 241.08  Volume: 362.75
  Hydrophobic surface: 531.052  Hydrophilic surface: 109.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.