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PEAKDALE-ZINC01497467

 MMsINC code: MMs02610456
Type: Neutral
Formula: C20H19FN2O
SMILES:   Fc1ccc(cc1)-c1cnc(Oc2ccc(cc2)C(C)(C)C)nc1
InChI:   InChI=1/C20H19FN2O/c1-20(2,3)16-6-10-18(11-7-16)24-19-22-12-15(13-23-19)14-4-8-17(21)9-5-14/h4-13H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.383 g/mol  logS: -7.41313  SlogP: 5.3725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441596  Sterimol/B1: 2.43555  Sterimol/B2: 4.53499  Sterimol/B3: 4.6023
  Sterimol/B4: 4.78304  Sterimol/L: 17.9801 
 
 Surface and Volume Properties
  Accessible surface: 578.046  Positive charged surface: 340.165  Negative charged surface: 227.603  Volume: 317
  Hydrophobic surface: 497.118  Hydrophilic surface: 80.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.