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ASINEX-ZINC00889921

 MMsINC code: MMs00209199
Type: Neutral
Formula: C17H18BrN2O2+
SMILES:   Brc1ccc(OCC(O)Cn2c3c([n+](c2)C)cccc3)cc1
InChI:   InChI=1/C17H18BrN2O2/c1-19-12-20(17-5-3-2-4-16(17)19)10-14(21)11-22-15-8-6-13(18)7-9-15/h2-9,12,14,21H,10-11H2,1H3/q+1/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=76.9749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.247 g/mol  logS: -4.30078  SlogP: 3.2938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564115  Sterimol/B1: 2.39215  Sterimol/B2: 3.67575  Sterimol/B3: 3.93909
  Sterimol/B4: 7.67674  Sterimol/L: 18.292 
 
 Surface and Volume Properties
  Accessible surface: 587.327  Positive charged surface: 348.113  Negative charged surface: 239.214  Volume: 313.625
  Hydrophobic surface: 495.966  Hydrophilic surface: 91.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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.