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COMGENEX-ZINC06689809

 MMsINC code: MMs01184988
Type: Neutral
Formula: C19H24F3N3O2
SMILES:   FC(F)(F)c1ccccc1Cn1ccnc1CN(C(=O)C(C)C)CCOC
InChI:   InChI=1/C19H24F3N3O2/c1-14(2)18(26)25(10-11-27-3)13-17-23-8-9-24(17)12-15-6-4-5-7-16(15)19(20,21)22/h4-9,14H,10-13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.414 g/mol  logS: -3.13306  SlogP: 4.4255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134352  Sterimol/B1: 2.96217  Sterimol/B2: 3.58436  Sterimol/B3: 5.20303
  Sterimol/B4: 8.2367  Sterimol/L: 14.6432 
 
 Surface and Volume Properties
  Accessible surface: 584.868  Positive charged surface: 393.958  Negative charged surface: 190.91  Volume: 354.25
  Hydrophobic surface: 440.727  Hydrophilic surface: 144.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.