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COMGENEX-ZINC06688413

 MMsINC code: MMs01183370
Type: Neutral
Formula: C15H22F3N3O
SMILES:   FC(F)(F)CN(C(=O)C1CCCCCC1)Cc1nccn1C
InChI:   InChI=1/C15H22F3N3O/c1-20-9-8-19-13(20)10-21(11-15(16,17)18)14(22)12-6-4-2-3-5-7-12/h8-9,12H,2-7,10-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.355 g/mol  logS: -3.2078  SlogP: 4.3269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135703  Sterimol/B1: 2.40079  Sterimol/B2: 2.64454  Sterimol/B3: 5.01775
  Sterimol/B4: 7.55663  Sterimol/L: 13.2656 
 
 Surface and Volume Properties
  Accessible surface: 504.57  Positive charged surface: 341.889  Negative charged surface: 162.681  Volume: 287.125
  Hydrophobic surface: 373.371  Hydrophilic surface: 131.199
 
 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.