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CHEMSTAR-ZINC04113500

 MMsINC code: MMs01106130
Type: Neutral
Formula: C22H29F3N2O3
SMILES:   FC(F)(F)C(=O)/C=1/CCCCCCCCCC\C=1\NNC(=O)c1cc(OC)ccc1
InChI:   InChI=1/C22H29F3N2O3/c1-30-17-12-10-11-16(15-17)21(29)27-26-19-14-9-7-5-3-2-4-6-8-13-18(19)20(28)22(23,24)25/h10-12,15,26H,2-9,13-14H2,1H3,(H,27,29)/b19-18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.479 g/mol  logS: -6.99497  SlogP: 5.6496  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.059424  Sterimol/B1: 3.32642  Sterimol/B2: 3.94821  Sterimol/B3: 5.22672
  Sterimol/B4: 6.97465  Sterimol/L: 18.3816 
 
 Surface and Volume Properties
  Accessible surface: 670.726  Positive charged surface: 386.093  Negative charged surface: 284.633  Volume: 394.75
  Hydrophobic surface: 488.522  Hydrophilic surface: 182.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.