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SIAL-ZINC00637369

 MMsINC code: MMs03913437
Type: Neutral
Formula: C19H20BrN2O3+
SMILES:   Brc1ccc(cc1)C1(O)N2[N+](CCOC2)=C(C1)c1ccc(OC)cc1
InChI:   InChI=1/C19H20BrN2O3/c1-24-17-8-2-14(3-9-17)18-12-19(23,15-4-6-16(20)7-5-15)22-13-25-11-10-21(18)22/h2-9,23H,10-13H2,1H3/q+1/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=121.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.284 g/mol  logS: -4.21688  SlogP: 3.0245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921263  Sterimol/B1: 3.186  Sterimol/B2: 3.54383  Sterimol/B3: 4.78878
  Sterimol/B4: 7.75972  Sterimol/L: 17.7957 
 
 Surface and Volume Properties
  Accessible surface: 598.702  Positive charged surface: 363.159  Negative charged surface: 235.543  Volume: 341.625
  Hydrophobic surface: 525.297  Hydrophilic surface: 73.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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.