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ENAMINE-ZINC06847531

 MMsINC code: MMs01704446
Type: Neutral
Formula: C18H22ClN3O5
SMILES:   Clc1cc(cc(OC)c1OCC)C(OCC(=O)Nc1c(n(nc1C)C)C)=O
InChI:   InChI=1/C18H22ClN3O5/c1-6-26-17-13(19)7-12(8-14(17)25-5)18(24)27-9-15(23)20-16-10(2)21-22(4)11(16)3/h7-8H,6,9H2,1-5H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.843 g/mol  logS: -3.88213  SlogP: 3.25234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523347  Sterimol/B1: 2.69894  Sterimol/B2: 3.63988  Sterimol/B3: 5.51929
  Sterimol/B4: 7.26262  Sterimol/L: 20.1817 
 
 Surface and Volume Properties
  Accessible surface: 692.414  Positive charged surface: 467.171  Negative charged surface: 225.243  Volume: 363.125
  Hydrophobic surface: 555.058  Hydrophilic surface: 137.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.