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NCID-ZINC01629539

 MMsINC code: MMs02275059
Type: Neutral
Formula: C21H25BrNO4+
SMILES:   Brc1cc(cc(OC)c1OC)CC1=[N+](CCc2c1cc(OC)c(OC)c2)C
InChI:   InChI=1/C21H25BrNO4/c1-23-7-6-14-11-18(24-2)19(25-3)12-15(14)17(23)9-13-8-16(22)21(27-5)20(10-13)26-4/h8,10-12H,6-7,9H2,1-5H3/q+1

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Potential Energy
Epot(MMFF94)=155.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.338 g/mol  logS: -4.95933  SlogP: 3.71364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151917  Sterimol/B1: 2.56624  Sterimol/B2: 3.53283  Sterimol/B3: 5.10915
  Sterimol/B4: 8.81626  Sterimol/L: 15.9616 
 
 Surface and Volume Properties
  Accessible surface: 642.035  Positive charged surface: 496.789  Negative charged surface: 145.247  Volume: 381.75
  Hydrophobic surface: 607.712  Hydrophilic surface: 34.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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.