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PUBCHEM-ZINC01361038

 MMsINC code: MMs02799548
Type: Neutral
Formula: C19H22ClN3O4
SMILES:   Clc1cc(OC)c(OC)cc1Nc1ncccc1C(=O)NCC1OCCC1
InChI:   InChI=1/C19H22ClN3O4/c1-25-16-9-14(20)15(10-17(16)26-2)23-18-13(6-3-7-21-18)19(24)22-11-12-5-4-8-27-12/h3,6-7,9-10,12H,4-5,8,11H2,1-2H3,(H,21,23)(H,22,24)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.855 g/mol  logS: -3.73452  SlogP: 3.4046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297404  Sterimol/B1: 2.29419  Sterimol/B2: 3.33851  Sterimol/B3: 4.38681
  Sterimol/B4: 7.65767  Sterimol/L: 19.6009 
 
 Surface and Volume Properties
  Accessible surface: 655.633  Positive charged surface: 481.944  Negative charged surface: 173.689  Volume: 355.625
  Hydrophobic surface: 582.854  Hydrophilic surface: 72.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.