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COMGENEX-ZINC06690310

 MMsINC code: MMs01185621
Type: Neutral
Formula: C20H24F3N3O
SMILES:   FC(F)(F)c1ccccc1Cn1ccnc1CN(C(=O)C1CCCC1)CC
InChI:   InChI=1/C20H24F3N3O/c1-2-25(19(27)15-7-3-4-8-15)14-18-24-11-12-26(18)13-16-9-5-6-10-17(16)20(21,22)23/h5-6,9-12,15H,2-4,7-8,13-14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.426 g/mol  logS: -4.24603  SlogP: 5.3332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111736  Sterimol/B1: 2.29304  Sterimol/B2: 3.7297  Sterimol/B3: 5.34475
  Sterimol/B4: 8.15499  Sterimol/L: 16.9651 
 
 Surface and Volume Properties
  Accessible surface: 603.071  Positive charged surface: 374.34  Negative charged surface: 228.731  Volume: 353.25
  Hydrophobic surface: 455.375  Hydrophilic surface: 147.696
 
 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.