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CHEMBLOCK-ZINC03174524

 MMsINC code: MMs00537547
Type: Neutral
Formula: C20H23BrN2O2
SMILES:   Brc1ccc(cc1)C(=O)N\N=C\c1ccccc1OCCCCCC
InChI:   InChI=1/C20H23BrN2O2/c1-2-3-4-7-14-25-19-9-6-5-8-17(19)15-22-23-20(24)16-10-12-18(21)13-11-16/h5-6,8-13,15H,2-4,7,14H2,1H3,(H,23,24)/b22-15+

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Potential Energy
Epot(MMFF94)=94.8618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.32 g/mol  logS: -6.75356  SlogP: 5.1721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139826  Sterimol/B1: 2.0654  Sterimol/B2: 2.37905  Sterimol/B3: 2.38078
  Sterimol/B4: 12.8214  Sterimol/L: 17.2241 
 
 Surface and Volume Properties
  Accessible surface: 680.173  Positive charged surface: 404.897  Negative charged surface: 275.277  Volume: 366.875
  Hydrophobic surface: 597.251  Hydrophilic surface: 82.922
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.