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CHEMBRIDGE-ZINC00624282

 MMsINC code: MMs00636654
Type: Neutral
Formula: C17H19BrClN3O2
SMILES:   Brc1oc(cc1)C(=O)Nc1cccc(Cl)c1N1CCN(CC1)CC
InChI:   InChI=1/C17H19BrClN3O2/c1-2-21-8-10-22(11-9-21)16-12(19)4-3-5-13(16)20-17(23)14-6-7-15(18)24-14/h3-7H,2,8-11H2,1H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=163.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.715 g/mol  logS: -5.54373  SlogP: 4.0897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093626  Sterimol/B1: 2.44485  Sterimol/B2: 4.67952  Sterimol/B3: 5.62556
  Sterimol/B4: 8.38725  Sterimol/L: 14.4926 
 
 Surface and Volume Properties
  Accessible surface: 612.239  Positive charged surface: 335.053  Negative charged surface: 277.186  Volume: 339.125
  Hydrophobic surface: 539.313  Hydrophilic surface: 72.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00636655
CHEMBRIDGE-ZINC00624282