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CHEMDIV-ZINC04881363

 MMsINC code: MMs00960365
Type: Neutral
Formula: C20H17ClN2O3
SMILES:   Clc1ccc(cc1)CNC(=O)c1noc-2c1CCc1cc(OC)ccc1-2
InChI:   InChI=1/C20H17ClN2O3/c1-25-15-7-9-16-13(10-15)4-8-17-18(23-26-19(16)17)20(24)22-11-12-2-5-14(21)6-3-12/h2-3,5-7,9-10H,4,8,11H2,1H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.82 g/mol  logS: -5.81038  SlogP: 4.29854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281597  Sterimol/B1: 3.20784  Sterimol/B2: 3.5908  Sterimol/B3: 3.83131
  Sterimol/B4: 5.63491  Sterimol/L: 21.479 
 
 Surface and Volume Properties
  Accessible surface: 629.946  Positive charged surface: 371.843  Negative charged surface: 258.103  Volume: 333.625
  Hydrophobic surface: 540.552  Hydrophilic surface: 89.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.