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CHEMDIV-ZINC02689801

 MMsINC code: MMs00884323
Type: Neutral
Formula: C24H18FN3O
SMILES:   Fc1cc2C3=NN=C(C3=CN(c2cc1)Cc1cc(OC)ccc1)c1ccccc1
InChI:   InChI=1/C24H18FN3O/c1-29-19-9-5-6-16(12-19)14-28-15-21-23(17-7-3-2-4-8-17)26-27-24(21)20-13-18(25)10-11-22(20)28/h2-13,15H,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.426 g/mol  logS: -6.71101  SlogP: 5.2118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947425  Sterimol/B1: 2.43363  Sterimol/B2: 2.46544  Sterimol/B3: 5.16318
  Sterimol/B4: 12.2649  Sterimol/L: 15.1699 
 
 Surface and Volume Properties
  Accessible surface: 633.542  Positive charged surface: 352.581  Negative charged surface: 280.961  Volume: 362.75
  Hydrophobic surface: 556.204  Hydrophilic surface: 77.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.