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COMGENEX-ZINC06690402

 MMsINC code: MMs01185762
Type: Neutral
Formula: C19H22F3N3O
SMILES:   FC(F)(F)c1ccc(cc1)Cn1ccnc1CN(C(=O)C1CCC1)CC
InChI:   InChI=1/C19H22F3N3O/c1-2-24(18(26)15-4-3-5-15)13-17-23-10-11-25(17)12-14-6-8-16(9-7-14)19(20,21)22/h6-11,15H,2-5,12-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.399 g/mol  logS: -3.73081  SlogP: 4.9431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14747  Sterimol/B1: 3.17487  Sterimol/B2: 4.05489  Sterimol/B3: 5.05127
  Sterimol/B4: 7.28221  Sterimol/L: 15.3481 
 
 Surface and Volume Properties
  Accessible surface: 589.249  Positive charged surface: 233.571  Negative charged surface: 205.738  Volume: 337
  Hydrophobic surface: 423.282  Hydrophilic surface: 165.967
 
 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.