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PUBCHEM-ZINC03689627

 MMsINC code: MMs03043197
Type: Neutral
Formula: C19H17Cl2N3O
SMILES:   Clc1cccc(Cl)c1-c1nn(c2NCCc12)-c1ccccc1OCC
InChI:   InChI=1/C19H17Cl2N3O/c1-2-25-16-9-4-3-8-15(16)24-19-12(10-11-22-19)18(23-24)17-13(20)6-5-7-14(17)21/h3-9,22H,2,10-11H2,1H3

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Potential Energy
Epot(MMFF94)=178.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.271 g/mol  logS: -6.07173  SlogP: 5.21277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591997  Sterimol/B1: 2.43936  Sterimol/B2: 4.01855  Sterimol/B3: 4.24375
  Sterimol/B4: 10.4677  Sterimol/L: 14.8468 
 
 Surface and Volume Properties
  Accessible surface: 582.011  Positive charged surface: 323.797  Negative charged surface: 258.214  Volume: 337.375
  Hydrophobic surface: 524.714  Hydrophilic surface: 57.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.