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ENAMINE-ZINC02664666

 MMsINC code: MMs01284483
Type: Neutral
Formula: C22H22ClN3O3
SMILES:   Clc1ccc(nc1C(OCC(=O)c1cc(C)c(cc1C)C)=O)-n1nc(cc1C)C
InChI:   InChI=1/C22H22ClN3O3/c1-12-8-14(3)17(9-13(12)2)19(27)11-29-22(28)21-18(23)6-7-20(24-21)26-16(5)10-15(4)25-26/h6-10H,11H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.889 g/mol  logS: -6.00864  SlogP: 4.5025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143444  Sterimol/B1: 3.2095  Sterimol/B2: 3.2639  Sterimol/B3: 4.19741
  Sterimol/B4: 8.09945  Sterimol/L: 19.6299 
 
 Surface and Volume Properties
  Accessible surface: 692.306  Positive charged surface: 396.864  Negative charged surface: 295.442  Volume: 384.875
  Hydrophobic surface: 611.092  Hydrophilic surface: 81.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.