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PUBCHEM-ZINC04231358

 MMsINC code: MMs03104883
Type: Neutral
Formula: C31H26FN3O2
SMILES:   Fc1ccc(cc1)COc1ccc2c(cccc2)c1\C=N\NC(=O)c1ccc(-n2c(ccc2C)C)c
c1
InChI:   InChI=1/C31H26FN3O2/c1-21-7-8-22(2)35(21)27-16-11-25(12-17-27)31(36)34-33-19-29-28-6-4-3-5-24(28)13-18-30(29)37-20-23-9-14-26(32)15-10-23/h3-19H,20H2,1-2H3,(H,34,36)/b33-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.566 g/mol  logS: -8.31716  SlogP: 6.99574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511258  Sterimol/B1: 2.27775  Sterimol/B2: 5.04221  Sterimol/B3: 6.74323
  Sterimol/B4: 9.7899  Sterimol/L: 20.4304 
 
 Surface and Volume Properties
  Accessible surface: 801.126  Positive charged surface: 458.192  Negative charged surface: 332.054  Volume: 478.25
  Hydrophobic surface: 739.358  Hydrophilic surface: 61.768
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.