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CHEMBLOCK-ZINC03127097

 MMsINC code: MMs00536954
Type: Neutral
Formula: C19H21BrN2O2
SMILES:   Brc1cc(ccc1)C(=O)N\N=C\c1ccccc1OCCCCC
InChI:   InChI=1/C19H21BrN2O2/c1-2-3-6-12-24-18-11-5-4-8-16(18)14-21-22-19(23)15-9-7-10-17(20)13-15/h4-5,7-11,13-14H,2-3,6,12H2,1H3,(H,22,23)/b21-14+

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Potential Energy
Epot(MMFF94)=92.6158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.293 g/mol  logS: -6.23834  SlogP: 4.782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012617  Sterimol/B1: 2.37689  Sterimol/B2: 2.38218  Sterimol/B3: 2.50892
  Sterimol/B4: 12.3053  Sterimol/L: 15.8949 
 
 Surface and Volume Properties
  Accessible surface: 651.398  Positive charged surface: 379.654  Negative charged surface: 271.744  Volume: 348.375
  Hydrophobic surface: 569.694  Hydrophilic surface: 81.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.