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CHEMBRIDGE-ZINC01187563

 MMsINC code: MMs00683861
Type: Tautomer
Formula: C22H20FN3O3
SMILES:   Fc1ccc(N/C(/O)=C(/C(C(C#N)C#N)c2ccc(OCC)cc2)\C(=O)C)cc1
InChI:   InChI=1/C22H20FN3O3/c1-3-29-19-10-4-15(5-11-19)21(16(12-24)13-25)20(14(2)27)22(28)26-18-8-6-17(23)7-9-18/h4-11,16,21,26,28H,3H2,1-2H3/b22-20+/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.418 g/mol  logS: -4.65322  SlogP: 4.44207  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.250486  Sterimol/B1: 3.77235  Sterimol/B2: 4.27546  Sterimol/B3: 6.1013
  Sterimol/B4: 7.59194  Sterimol/L: 14.7315 
 
 Surface and Volume Properties
  Accessible surface: 614.497  Positive charged surface: 321.033  Negative charged surface: 293.464  Volume: 363.75
  Hydrophobic surface: 399.364  Hydrophilic surface: 215.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00683857
CHEMBRIDGE-ZINC01187563