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CHEMBRIDGE-ZINC04978287

 MMsINC code: MMs00817047
Type: Neutral
Formula: C18H19BrN2O3
SMILES:   Brc1cc(ccc1OCC(O\N=C(/N)\c1cc(ccc1)C)=O)CC
InChI:   InChI=1/C18H19BrN2O3/c1-3-13-7-8-16(15(19)10-13)23-11-17(22)24-21-18(20)14-6-4-5-12(2)9-14/h4-10H,3,11H2,1-2H3,(H2,20,21)

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Potential Energy
Epot(MMFF94)=110.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.265 g/mol  logS: -6.5585  SlogP: 3.56239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00908467  Sterimol/B1: 2.04018  Sterimol/B2: 3.30504  Sterimol/B3: 3.59753
  Sterimol/B4: 6.22448  Sterimol/L: 21.3766 
 
 Surface and Volume Properties
  Accessible surface: 657.988  Positive charged surface: 364.583  Negative charged surface: 293.405  Volume: 335.5
  Hydrophobic surface: 524.54  Hydrophilic surface: 133.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.