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COMGENEX-ZINC06688936

 MMsINC code: MMs01184003
Type: Neutral
Formula: C19H24F3N3O
SMILES:   FC(F)(F)c1ccc(cc1)Cn1ccnc1CN(C(C)C)C(=O)C(C)C
InChI:   InChI=1/C19H24F3N3O/c1-13(2)18(26)25(14(3)4)12-17-23-9-10-24(17)11-15-5-7-16(8-6-15)19(20,21)22/h5-10,13-14H,11-12H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.415 g/mol  logS: -3.64484  SlogP: 5.1875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147233  Sterimol/B1: 2.17266  Sterimol/B2: 4.08617  Sterimol/B3: 5.78903
  Sterimol/B4: 6.5202  Sterimol/L: 16.2582 
 
 Surface and Volume Properties
  Accessible surface: 590.379  Positive charged surface: 330.57  Negative charged surface: 259.81  Volume: 345.125
  Hydrophobic surface: 370.291  Hydrophilic surface: 220.088
 
 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.