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CHEMDIV-ZINC06843045

 MMsINC code: MMs01046815
Type: Neutral
Formula: C19H21ClN2O4
SMILES:   Clc1cc2N(CC(Oc2cc1)CC)C(=O)Nc1ccc(OC)cc1OC
InChI:   InChI=1/C19H21ClN2O4/c1-4-13-11-22(16-9-12(20)5-8-17(16)26-13)19(23)21-15-7-6-14(24-2)10-18(15)25-3/h5-10,13H,4,11H2,1-3H3,(H,21,23)/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.84 g/mol  logS: -4.70931  SlogP: 4.5667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196434  Sterimol/B1: 2.53228  Sterimol/B2: 3.42885  Sterimol/B3: 3.79691
  Sterimol/B4: 10.1934  Sterimol/L: 16.5996 
 
 Surface and Volume Properties
  Accessible surface: 634.573  Positive charged surface: 424.187  Negative charged surface: 210.386  Volume: 342
  Hydrophobic surface: 567.636  Hydrophilic surface: 66.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.