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COMGENEX-ZINC05096926

 MMsINC code: MMs01174779
Type: Neutral
Formula: C19H21F3N4O
SMILES:   FC(F)(F)c1ccc(cc1)C(=O)N1Cc2c(nc(nc2N(CC)C)C)CC1
InChI:   InChI=1/C19H21F3N4O/c1-4-25(3)17-15-11-26(10-9-16(15)23-12(2)24-17)18(27)13-5-7-14(8-6-13)19(20,21)22/h5-8H,4,9-11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.398 g/mol  logS: -4.04729  SlogP: 4.03629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164296  Sterimol/B1: 2.20431  Sterimol/B2: 2.25589  Sterimol/B3: 5.75885
  Sterimol/B4: 9.47633  Sterimol/L: 15.3822 
 
 Surface and Volume Properties
  Accessible surface: 599.215  Positive charged surface: 360.266  Negative charged surface: 238.949  Volume: 340.625
  Hydrophobic surface: 416.705  Hydrophilic surface: 182.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.