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PUBCHEM-ZINC06601762

 MMsINC code: MMs03816711
Type: Neutral
Formula: C24H20BrFN2O2
SMILES:   Brc1cc2C3N(N=C(C3)c3ccc(F)cc3)C(Oc2cc1)c1ccc(OCC)cc1
InChI:   InChI=1/C24H20BrFN2O2/c1-2-29-19-10-5-16(6-11-19)24-28-22(20-13-17(25)7-12-23(20)30-24)14-21(27-28)15-3-8-18(26)9-4-15/h3-13,22,24H,2,14H2,1H3/t22-,24-/m0/s1

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Potential Energy
Epot(MMFF94)=131.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.338 g/mol  logS: -6.9669  SlogP: 6.4202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711943  Sterimol/B1: 2.88622  Sterimol/B2: 4.40553  Sterimol/B3: 5.58779
  Sterimol/B4: 8.71577  Sterimol/L: 18.0221 
 
 Surface and Volume Properties
  Accessible surface: 697.377  Positive charged surface: 359.831  Negative charged surface: 337.547  Volume: 400.875
  Hydrophobic surface: 647.547  Hydrophilic surface: 49.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.