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COMGENEX-ZINC06696711

 MMsINC code: MMs01188524
Type: Neutral
Formula: C17H20F3N3O
SMILES:   FC(F)(F)c1cc(ccc1)Cn1ccnc1CN(C(=O)CC)CC
InChI:   InChI=1/C17H20F3N3O/c1-3-16(24)22(4-2)12-15-21-8-9-23(15)11-13-6-5-7-14(10-13)17(18,19)20/h5-10H,3-4,11-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.361 g/mol  logS: -3.11586  SlogP: 4.553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981089  Sterimol/B1: 2.30949  Sterimol/B2: 3.14515  Sterimol/B3: 4.37518
  Sterimol/B4: 8.3119  Sterimol/L: 15.0903 
 
 Surface and Volume Properties
  Accessible surface: 567.592  Positive charged surface: 331.294  Negative charged surface: 236.298  Volume: 312.375
  Hydrophobic surface: 368.847  Hydrophilic surface: 198.745
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.