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COMGENEX-ZINC06689906

 MMsINC code: MMs01185093
Type: Neutral
Formula: C19H24F3N3O
SMILES:   FC(F)(F)c1ccccc1Cn1ccnc1CN(C(=O)CC(C)C)CC
InChI:   InChI=1/C19H24F3N3O/c1-4-24(18(26)11-14(2)3)13-17-23-9-10-25(17)12-15-7-5-6-8-16(15)19(20,21)22/h5-10,14H,4,11-13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.415 g/mol  logS: -4.1463  SlogP: 5.1891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117858  Sterimol/B1: 2.24092  Sterimol/B2: 3.90926  Sterimol/B3: 5.16109
  Sterimol/B4: 8.39078  Sterimol/L: 16.9605 
 
 Surface and Volume Properties
  Accessible surface: 602.229  Positive charged surface: 368.342  Negative charged surface: 233.887  Volume: 346.75
  Hydrophobic surface: 413.31  Hydrophilic surface: 188.919
 
 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.