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COMGENEX-ZINC06836692

 MMsINC code: MMs01215237
Type: Neutral
Formula: C22H19ClN2O2
SMILES:   Clc1ccc(cc1)C(CC(=O)NCc1occc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H19ClN2O2/c23-16-9-7-15(8-10-16)19(12-22(26)25-13-17-4-3-11-27-17)20-14-24-21-6-2-1-5-18(20)21/h1-11,14,19,24H,12-13H2,(H,25,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.859 g/mol  logS: -5.66052  SlogP: 5.5191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124197  Sterimol/B1: 2.28489  Sterimol/B2: 2.4554  Sterimol/B3: 5.79492
  Sterimol/B4: 10.5319  Sterimol/L: 17.2037 
 
 Surface and Volume Properties
  Accessible surface: 658.428  Positive charged surface: 331.096  Negative charged surface: 322.617  Volume: 356.5
  Hydrophobic surface: 563.767  Hydrophilic surface: 94.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.