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COMGENEX-ZINC06677022

 MMsINC code: MMs01179435
Type: Neutral
Formula: C22H20F3N3O
SMILES:   FC(F)(F)CN(C(=O)C1CC1c1ccccc1)Cc1nc([nH]c1)-c1ccccc1
InChI:   InChI=1/C22H20F3N3O/c23-22(24,25)14-28(21(29)19-11-18(19)15-7-3-1-4-8-15)13-17-12-26-20(27-17)16-9-5-2-6-10-16/h1-10,12,18-19H,11,13-14H2,(H,26,27)/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.416 g/mol  logS: -5.76183  SlogP: 5.4576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090733  Sterimol/B1: 3.36886  Sterimol/B2: 4.64665  Sterimol/B3: 5.10154
  Sterimol/B4: 7.13434  Sterimol/L: 16.3583 
 
 Surface and Volume Properties
  Accessible surface: 642.406  Positive charged surface: 353.316  Negative charged surface: 289.09  Volume: 362.5
  Hydrophobic surface: 494.312  Hydrophilic surface: 148.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.