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COMGENEX-ZINC06690309

 MMsINC code: MMs01185620
Type: Neutral
Formula: C21H19F4N3O
SMILES:   Fc1cc(ccc1)C(=O)N(Cc1nccn1Cc1ccccc1C(F)(F)F)CC
InChI:   InChI=1/C21H19F4N3O/c1-2-27(20(29)15-7-5-8-17(22)12-15)14-19-26-10-11-28(19)13-16-6-3-4-9-18(16)21(23,24)25/h3-12H,2,13-14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.395 g/mol  logS: -4.96961  SlogP: 5.5959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169366  Sterimol/B1: 2.08407  Sterimol/B2: 2.40577  Sterimol/B3: 6.79674
  Sterimol/B4: 6.94288  Sterimol/L: 16.0429 
 
 Surface and Volume Properties
  Accessible surface: 610.641  Positive charged surface: 315.424  Negative charged surface: 295.216  Volume: 356.25
  Hydrophobic surface: 455.455  Hydrophilic surface: 155.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.