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COMGENEX-ZINC04754075

 MMsINC code: MMs01157967
Type: Neutral
Formula: C22H22F3N3O
SMILES:   FC(F)(F)c1cc(ccc1)C(CC(=O)N1CCCC1)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C22H22F3N3O/c1-15-6-5-11-28-19(14-26-21(15)28)18(13-20(29)27-9-2-3-10-27)16-7-4-8-17(12-16)22(23,24)25/h4-8,11-12,14,18H,2-3,9-10,13H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.432 g/mol  logS: -4.02051  SlogP: 5.2454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139553  Sterimol/B1: 2.50927  Sterimol/B2: 4.15201  Sterimol/B3: 5.15367
  Sterimol/B4: 9.94373  Sterimol/L: 16.3386 
 
 Surface and Volume Properties
  Accessible surface: 647.498  Positive charged surface: 378.699  Negative charged surface: 268.799  Volume: 366.375
  Hydrophobic surface: 513.486  Hydrophilic surface: 134.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.