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COMGENEX-ZINC06695657

 MMsINC code: MMs01187303
Type: Neutral
Formula: C20H26F3N3O2
SMILES:   FC(F)(F)c1cc(ccc1)Cn1ccnc1CN(C(=O)CC(C)C)CCOC
InChI:   InChI=1/C20H26F3N3O2/c1-15(2)11-19(27)26(9-10-28-3)14-18-24-7-8-25(18)13-16-5-4-6-17(12-16)20(21,22)23/h4-8,12,15H,9-11,13-14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.441 g/mol  logS: -3.96173  SlogP: 4.8156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927984  Sterimol/B1: 3.83801  Sterimol/B2: 3.94845  Sterimol/B3: 5.5659
  Sterimol/B4: 6.79418  Sterimol/L: 16.4771 
 
 Surface and Volume Properties
  Accessible surface: 632.642  Positive charged surface: 413.381  Negative charged surface: 219.261  Volume: 374.75
  Hydrophobic surface: 455.732  Hydrophilic surface: 176.91
 
 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.