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COMGENEX-ZINC05091216

 MMsINC code: MMs01173594
Type: Neutral
Formula: C22H21F2N3O2
SMILES:   Fc1ccccc1-c1nn(c(c1)C(=O)N1CC(OC(C1)C)C)-c1ccc(F)cc1
InChI:   InChI=1/C22H21F2N3O2/c1-14-12-26(13-15(2)29-14)22(28)21-11-20(18-5-3-4-6-19(18)24)25-27(21)17-9-7-16(23)8-10-17/h3-11,14-15H,12-13H2,1-2H3/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.425 g/mol  logS: -5.66289  SlogP: 4.0669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106812  Sterimol/B1: 3.35677  Sterimol/B2: 3.3825  Sterimol/B3: 4.47105
  Sterimol/B4: 9.99397  Sterimol/L: 15.9834 
 
 Surface and Volume Properties
  Accessible surface: 642.998  Positive charged surface: 376.485  Negative charged surface: 266.513  Volume: 364.875
  Hydrophobic surface: 556.9  Hydrophilic surface: 86.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.