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COMGENEX-ZINC04756354

 MMsINC code: MMs01158277
Type: Neutral
Formula: C23H24F3N3O
SMILES:   FC(F)(F)c1cc(ccc1)C(CC(=O)N1CCCCC1)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C23H24F3N3O/c1-16-7-6-12-29-20(15-27-22(16)29)19(14-21(30)28-10-3-2-4-11-28)17-8-5-9-18(13-17)23(24,25)26/h5-9,12-13,15,19H,2-4,10-11,14H2,1H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.459 g/mol  logS: -4.22228  SlogP: 5.6355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130434  Sterimol/B1: 2.51782  Sterimol/B2: 4.16771  Sterimol/B3: 4.95314
  Sterimol/B4: 9.85974  Sterimol/L: 16.5391 
 
 Surface and Volume Properties
  Accessible surface: 660.923  Positive charged surface: 392.208  Negative charged surface: 268.715  Volume: 383.25
  Hydrophobic surface: 529.401  Hydrophilic surface: 131.522
 
 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.