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CHEMBLOCK-ZINC04618359

 MMsINC code: MMs00562284
Type: Neutral
Formula: C24H20BrNO
SMILES:   Brc1cc(-c2nc3c(c4CC(CCc24)C)c2c(cc3)cccc2)c(O)cc1
InChI:   InChI=1/C24H20BrNO/c1-14-6-9-18-19(12-14)23-17-5-3-2-4-15(17)7-10-21(23)26-24(18)20-13-16(25)8-11-22(20)27/h2-5,7-8,10-11,13-14,27H,6,9,12H2,1H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=127.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.334 g/mol  logS: -9.05293  SlogP: 6.64784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611029  Sterimol/B1: 2.30369  Sterimol/B2: 3.68975  Sterimol/B3: 4.17727
  Sterimol/B4: 9.87462  Sterimol/L: 16.3468 
 
 Surface and Volume Properties
  Accessible surface: 614.95  Positive charged surface: 314.854  Negative charged surface: 282.942  Volume: 366
  Hydrophobic surface: 540.825  Hydrophilic surface: 74.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.