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CHEMDIV-ZINC00659235

 MMsINC code: MMs00856605
Type: Neutral
Formula: C20H19BrN2O2
SMILES:   Brc1cn(nc1)C(=O)c1ccc(cc1)COc1ccc(cc1)CCC
InChI:   InChI=1/C20H19BrN2O2/c1-2-3-15-6-10-19(11-7-15)25-14-16-4-8-17(9-5-16)20(24)23-13-18(21)12-22-23/h4-13H,2-3,14H2,1H3

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Potential Energy
Epot(MMFF94)=104.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.288 g/mol  logS: -6.28317  SlogP: 5.13197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276637  Sterimol/B1: 3.28046  Sterimol/B2: 3.63932  Sterimol/B3: 4.07626
  Sterimol/B4: 5.69912  Sterimol/L: 22.2858 
 
 Surface and Volume Properties
  Accessible surface: 658.037  Positive charged surface: 349.963  Negative charged surface: 308.073  Volume: 351.125
  Hydrophobic surface: 566.041  Hydrophilic surface: 91.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.