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IBS-ZINC06785989

 MMsINC code: MMs01972128
Type: Tautomer
Formula: C22H24ClN3O3
SMILES:   Clc1cc(ccc1)C1N(CCN(CC)CC)C(=O)C(O)=C1C(=O)c1ccncc1
InChI:   InChI=1/C22H24ClN3O3/c1-3-25(4-2)12-13-26-19(16-6-5-7-17(23)14-16)18(21(28)22(26)29)20(27)15-8-10-24-11-9-15/h5-11,14,19,28H,3-4,12-13H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.905 g/mol  logS: -3.89106  SlogP: 3.7506  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.234432  Sterimol/B1: 2.52612  Sterimol/B2: 6.02835  Sterimol/B3: 6.13504
  Sterimol/B4: 7.2432  Sterimol/L: 15.2588 
 
 Surface and Volume Properties
  Accessible surface: 681.849  Positive charged surface: 416.061  Negative charged surface: 265.788  Volume: 391.625
  Hydrophobic surface: 517.266  Hydrophilic surface: 164.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01972127
IBS-ZINC06785989