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NCID-ZINC01857768

 MMsINC code: MMs02372653
Type: Neutral
Formula: C22H22F3N3O5
SMILES:   FC(F)(F)c1cc2nc(NCc3cc(OC)c(OC)c(OC)c3)c(nc2cc1)C(OCC)=O
InChI:   InChI=1/C22H22F3N3O5/c1-5-33-21(29)18-20(28-15-10-13(22(23,24)25)6-7-14(15)27-18)26-11-12-8-16(30-2)19(32-4)17(9-12)31-3/h6-10H,5,11H2,1-4H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.428 g/mol  logS: -4.62925  SlogP: 5.0411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151197  Sterimol/B1: 2.42348  Sterimol/B2: 5.60507  Sterimol/B3: 6.12294
  Sterimol/B4: 12.2971  Sterimol/L: 18.4576 
 
 Surface and Volume Properties
  Accessible surface: 763.916  Positive charged surface: 522.608  Negative charged surface: 241.308  Volume: 404
  Hydrophobic surface: 527.909  Hydrophilic surface: 236.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.