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CHEMDIV-ZINC02939669

 MMsINC code: MMs00894884
Type: Neutral
Formula: C20H22ClN3O4
SMILES:   Clc1ccccc1NC(=O)CN1CCN(CC1)CC(=O)c1cc(O)c(O)cc1
InChI:   InChI=1/C20H22ClN3O4/c21-15-3-1-2-4-16(15)22-20(28)13-24-9-7-23(8-10-24)12-19(27)14-5-6-17(25)18(26)11-14/h1-6,11,25-26H,7-10,12-13H2,(H,22,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.866 g/mol  logS: -3.64123  SlogP: 2.1902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459649  Sterimol/B1: 2.37077  Sterimol/B2: 2.57938  Sterimol/B3: 5.73292
  Sterimol/B4: 7.222  Sterimol/L: 20.6591 
 
 Surface and Volume Properties
  Accessible surface: 667.25  Positive charged surface: 422.168  Negative charged surface: 245.081  Volume: 364.625
  Hydrophobic surface: 514.085  Hydrophilic surface: 153.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00894885
CHEMDIV-ZINC02939669