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IFLAB-ZINC02966173

 MMsINC code: MMs02003966
Type: Neutral
Formula: C20H22BrN2O2+
SMILES:   Brc1ccc([N+]=2CC(O)(N3C=2CCCC3)c2ccc(OC)cc2)cc1
InChI:   InChI=1/C20H22BrN2O2/c1-25-18-11-5-15(6-12-18)20(24)14-22(17-9-7-16(21)8-10-17)19-4-2-3-13-23(19)20/h5-12,24H,2-4,13-14H2,1H3/q+1/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=99.9133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.312 g/mol  logS: -4.7906  SlogP: 4.1565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271046  Sterimol/B1: 2.10146  Sterimol/B2: 4.07571  Sterimol/B3: 6.58308
  Sterimol/B4: 7.60512  Sterimol/L: 15.9879 
 
 Surface and Volume Properties
  Accessible surface: 611.72  Positive charged surface: 375.884  Negative charged surface: 235.836  Volume: 351.25
  Hydrophobic surface: 556.035  Hydrophilic surface: 55.685
 
 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.