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CHEMDIV-ZINC06920079

 MMsINC code: MMs01063129
Type: Neutral
Formula: C22H24ClN3O2
SMILES:   Clc1cc(NC(=O)CCCc2c3c([nH]c2)cccc3)ccc1N1CCOCC1
InChI:   InChI=1/C22H24ClN3O2/c23-19-14-17(8-9-21(19)26-10-12-28-13-11-26)25-22(27)7-3-4-16-15-24-20-6-2-1-5-18(16)20/h1-2,5-6,8-9,14-15,24H,3-4,7,10-13H2,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.906 g/mol  logS: -4.74311  SlogP: 4.61927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559196  Sterimol/B1: 2.902  Sterimol/B2: 3.02258  Sterimol/B3: 5.77487
  Sterimol/B4: 6.53342  Sterimol/L: 19.5862 
 
 Surface and Volume Properties
  Accessible surface: 694.568  Positive charged surface: 450.387  Negative charged surface: 239.211  Volume: 379
  Hydrophobic surface: 579.839  Hydrophilic surface: 114.729
 
 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.