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CHEMDIV-ZINC00352005

 MMsINC code: MMs00849588
Type: Neutral
Formula: C19H19ClN2O2
SMILES:   Clc1ccccc1-c1c(n[nH]c1C)-c1cc(CC)c(OC)cc1O
InChI:   InChI=1/C19H19ClN2O2/c1-4-12-9-14(16(23)10-17(12)24-3)19-18(11(2)21-22-19)13-7-5-6-8-15(13)20/h5-10,23H,4H2,1-3H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.826 g/mol  logS: -6.05428  SlogP: 4.98209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190904  Sterimol/B1: 2.22994  Sterimol/B2: 3.71059  Sterimol/B3: 6.95169
  Sterimol/B4: 7.07619  Sterimol/L: 14.3844 
 
 Surface and Volume Properties
  Accessible surface: 573.743  Positive charged surface: 369.243  Negative charged surface: 204.5  Volume: 325
  Hydrophobic surface: 451.666  Hydrophilic surface: 122.077
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.