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COMGENEX-ZINC06696710

 MMsINC code: MMs01188523
Type: Neutral
Formula: C19H24F3N3O
SMILES:   FC(F)(F)c1cc(ccc1)Cn1ccnc1CN(C(=O)CC(C)C)CC
InChI:   InChI=1/C19H24F3N3O/c1-4-24(18(26)10-14(2)3)13-17-23-8-9-25(17)12-15-6-5-7-16(11-15)19(20,21)22/h5-9,11,14H,4,10,12-13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7664 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: 0.0760686  Sterimol/B1: 2.0591  Sterimol/B2: 2.7886  Sterimol/B3: 4.67423
  Sterimol/B4: 8.43572  Sterimol/L: 17.8685 
 
 Surface and Volume Properties
  Accessible surface: 617.72  Positive charged surface: 357.782  Negative charged surface: 259.938  Volume: 347
  Hydrophobic surface: 400.524  Hydrophilic surface: 217.196
 
 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.