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CHEMBRIDGE-ZINC00307970

 MMsINC code: MMs00605605
Type: Neutral
Formula: C20H22N2O3
SMILES:   O(c1c(n[nH]c1C)-c1ccc(OC)cc1O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C20H22N2O3/c1-12(2)14-5-7-15(8-6-14)25-20-13(3)21-22-19(20)17-10-9-16(24-4)11-18(17)23/h5-12,23H,1-4H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.407 g/mol  logS: -5.50499  SlogP: 5.01502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145123  Sterimol/B1: 2.19865  Sterimol/B2: 3.63756  Sterimol/B3: 4.65579
  Sterimol/B4: 10.7959  Sterimol/L: 14.1749 
 
 Surface and Volume Properties
  Accessible surface: 609.367  Positive charged surface: 419.715  Negative charged surface: 189.652  Volume: 335.5
  Hydrophobic surface: 457.583  Hydrophilic surface: 151.784
 
 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.