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PUBCHEM-ZINC02847381

 MMsINC code: MMs02936859
Type: Neutral
Formula: C24H17BrN2O2
SMILES:   Brc1cc2c(nc(O)c(c2-c2ccccc2)C=2NOC(C=2)c2ccccc2)cc1
InChI:   InChI=1/C24H17BrN2O2/c25-17-11-12-19-18(13-17)22(16-9-5-2-6-10-16)23(24(28)26-19)20-14-21(29-27-20)15-7-3-1-4-8-15/h1-14,21,27H,(H,26,28)/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=125.715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.316 g/mol  logS: -7.7411  SlogP: 6.0824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842015  Sterimol/B1: 2.55979  Sterimol/B2: 3.47201  Sterimol/B3: 3.72911
  Sterimol/B4: 9.85969  Sterimol/L: 18.0771 
 
 Surface and Volume Properties
  Accessible surface: 653.323  Positive charged surface: 320.194  Negative charged surface: 327.027  Volume: 381.625
  Hydrophobic surface: 547.8  Hydrophilic surface: 105.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.