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ENAMINE-ZINC02198735

 MMsINC code: MMs01248484
Type: Neutral
Formula: C22H20F3N5O2
SMILES:   FC(F)(F)c1cc(-n2c3nc4c(nc3c(C(=O)NCCCOC)c2N)cccc4)ccc1
InChI:   InChI=1/C22H20F3N5O2/c1-32-11-5-10-27-21(31)17-18-20(29-16-9-3-2-8-15(16)28-18)30(19(17)26)14-7-4-6-13(12-14)22(23,24)25/h2-4,6-9,12H,5,10-11,26H2,1H3,(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.429 g/mol  logS: -5.9495  SlogP: 4.2525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603129  Sterimol/B1: 3.75798  Sterimol/B2: 4.91496  Sterimol/B3: 5.11787
  Sterimol/B4: 9.30268  Sterimol/L: 18.7603 
 
 Surface and Volume Properties
  Accessible surface: 721.035  Positive charged surface: 423.027  Negative charged surface: 298.008  Volume: 388.375
  Hydrophobic surface: 486.018  Hydrophilic surface: 235.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.