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CHEMDIV-ZINC03063292

 MMsINC code: MMs00909362
Type: Neutral
Formula: C22H20ClN3O2
SMILES:   Clc1ccccc1C1=CC(=O)N(C2=C1CCC2)CC(=O)NCc1cccnc1
InChI:   InChI=1/C22H20ClN3O2/c23-19-8-2-1-6-16(19)18-11-22(28)26(20-9-3-7-17(18)20)14-21(27)25-13-15-5-4-10-24-12-15/h1-2,4-6,8,10-12H,3,7,9,13-14H2,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.874 g/mol  logS: -4.2013  SlogP: 3.9814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512046  Sterimol/B1: 3.06088  Sterimol/B2: 3.75028  Sterimol/B3: 4.83672
  Sterimol/B4: 5.80624  Sterimol/L: 20.3069 
 
 Surface and Volume Properties
  Accessible surface: 654.659  Positive charged surface: 404.098  Negative charged surface: 250.561  Volume: 368.25
  Hydrophobic surface: 555.714  Hydrophilic surface: 98.945
 
 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.