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PUBCHEM-ZINC00990117

 MMsINC code: MMs02751008
Type: Neutral
Formula: C19H17ClN2O3
SMILES:   Clc1cc(-c2n(ncc2)-c2ccccc2)c(OCC(OCC)=O)cc1
InChI:   InChI=1/C19H17ClN2O3/c1-2-24-19(23)13-25-18-9-8-14(20)12-16(18)17-10-11-21-22(17)15-6-4-3-5-7-15/h3-12H,2,13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.809 g/mol  logS: -5.45402  SlogP: 4.1346  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0970718  Sterimol/B1: 3.32417  Sterimol/B2: 4.77169  Sterimol/B3: 5.1895
  Sterimol/B4: 6.16576  Sterimol/L: 17.4055 
 
 Surface and Volume Properties
  Accessible surface: 615.661  Positive charged surface: 359.382  Negative charged surface: 256.279  Volume: 329.875
  Hydrophobic surface: 533.645  Hydrophilic surface: 82.016
 
 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.