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CHEMBLOCK-ZINC04618369

 MMsINC code: MMs00562288
Type: Neutral
Formula: C24H20BrNO
SMILES:   Brc1cc(-c2nc3c(c4c2CC(CC4)C)c2c(cc3)cccc2)c(O)cc1
InChI:   InChI=1/C24H20BrNO/c1-14-6-9-18-19(12-14)24(20-13-16(25)8-11-22(20)27)26-21-10-7-15-4-2-3-5-17(15)23(18)21/h2-5,7-8,10-11,13-14,27H,6,9,12H2,1H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=127.134 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: 0.0610447  Sterimol/B1: 2.44858  Sterimol/B2: 3.36466  Sterimol/B3: 4.58401
  Sterimol/B4: 9.25414  Sterimol/L: 16.4583 
 
 Surface and Volume Properties
  Accessible surface: 612.721  Positive charged surface: 314.391  Negative charged surface: 280.569  Volume: 367.625
  Hydrophobic surface: 537.462  Hydrophilic surface: 75.259
 
 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.