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PUBCHEM-ZINC06474604

 MMsINC code: MMs03754539
Type: Neutral
Formula: C22H19ClN2O3
SMILES:   Clc1ccccc1CCNC(=O)/C(/NC(=O)c1ccccc1)=C/c1occc1
InChI:   InChI=1/C22H19ClN2O3/c23-19-11-5-4-7-16(19)12-13-24-22(27)20(15-18-10-6-14-28-18)25-21(26)17-8-2-1-3-9-17/h1-11,14-15H,12-13H2,(H,24,27)(H,25,26)/b20-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.858 g/mol  logS: -6.35808  SlogP: 4.06277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294957  Sterimol/B1: 2.9546  Sterimol/B2: 3.52855  Sterimol/B3: 3.84214
  Sterimol/B4: 9.9586  Sterimol/L: 17.5108 
 
 Surface and Volume Properties
  Accessible surface: 667.904  Positive charged surface: 336.581  Negative charged surface: 331.323  Volume: 365.75
  Hydrophobic surface: 605.478  Hydrophilic surface: 62.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.