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PUBCHEM-ZINC06200406

 MMsINC code: MMs03607831
Type: Neutral
Formula: C20H19BrN2O3
SMILES:   Brc1ccc(OCCOC(=O)c2c(n(nc2C)-c2ccccc2)C)cc1
InChI:   InChI=1/C20H19BrN2O3/c1-14-19(15(2)23(22-14)17-6-4-3-5-7-17)20(24)26-13-12-25-18-10-8-16(21)9-11-18/h3-11H,12-13H2,1-2H3

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Potential Energy
Epot(MMFF94)=100.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.287 g/mol  logS: -5.48241  SlogP: 4.48744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121186  Sterimol/B1: 2.31067  Sterimol/B2: 4.63227  Sterimol/B3: 4.86178
  Sterimol/B4: 7.49555  Sterimol/L: 19.6733 
 
 Surface and Volume Properties
  Accessible surface: 679.923  Positive charged surface: 342.697  Negative charged surface: 337.226  Volume: 360.75
  Hydrophobic surface: 627.099  Hydrophilic surface: 52.824
 
 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.