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ENAMINE-ZINC05102557

 MMsINC code: MMs01585867
Type: Neutral
Formula: C19H20ClN3O3
SMILES:   Clc1ccccc1Cn1nc(C)c(C(OCc2c(noc2C)C)=O)c1C
InChI:   InChI=1/C19H20ClN3O3/c1-11-16(14(4)26-22-11)10-25-19(24)18-12(2)21-23(13(18)3)9-15-7-5-6-8-17(15)20/h5-8H,9-10H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.84 g/mol  logS: -4.26666  SlogP: 4.69628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18887  Sterimol/B1: 2.89375  Sterimol/B2: 4.78838  Sterimol/B3: 6.54964
  Sterimol/B4: 6.66755  Sterimol/L: 14.2462 
 
 Surface and Volume Properties
  Accessible surface: 628.364  Positive charged surface: 326.585  Negative charged surface: 301.779  Volume: 347.375
  Hydrophobic surface: 545.503  Hydrophilic surface: 82.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.