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PUBCHEM-ZINC06170445

 MMsINC code: MMs03578747
Type: Neutral
Formula: C23H19FN4O3
SMILES:   Fc1ccc(cc1)\C=C\C(=O)n1nc(nc1NCc1ccc(OC)cc1)-c1occc1
InChI:   InChI=1/C23H19FN4O3/c1-30-19-11-6-17(7-12-19)15-25-23-26-22(20-3-2-14-31-20)27-28(23)21(29)13-8-16-4-9-18(24)10-5-16/h2-14H,15H2,1H3,(H,25,26,27)/b13-8+

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Potential Energy
Epot(MMFF94)=112.257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.428 g/mol  logS: -7.30299  SlogP: 4.9179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299411  Sterimol/B1: 2.59981  Sterimol/B2: 4.57297  Sterimol/B3: 4.7695
  Sterimol/B4: 11.5712  Sterimol/L: 19.6088 
 
 Surface and Volume Properties
  Accessible surface: 743.514  Positive charged surface: 410.929  Negative charged surface: 332.585  Volume: 385.5
  Hydrophobic surface: 636.926  Hydrophilic surface: 106.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.