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IBS-ZINC06759770

 MMsINC code: MMs01970113
Type: Neutral
Formula: C21H21F3N4O
SMILES:   FC(F)(F)C1(N=C(N(C1=O)C1CCCC1)c1ccccc1)Nc1ncccc1C
InChI:   InChI=1/C21H21F3N4O/c1-14-8-7-13-25-17(14)26-20(21(22,23)24)19(29)28(16-11-5-6-12-16)18(27-20)15-9-3-2-4-10-15/h2-4,7-10,13,16H,5-6,11-12H2,1H3,(H,25,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.42 g/mol  logS: -4.9552  SlogP: 4.71202  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.170146  Sterimol/B1: 2.4408  Sterimol/B2: 2.48949  Sterimol/B3: 6.4749
  Sterimol/B4: 8.47426  Sterimol/L: 15.7313 
 
 Surface and Volume Properties
  Accessible surface: 616.181  Positive charged surface: 355.515  Negative charged surface: 260.665  Volume: 356.25
  Hydrophobic surface: 516.698  Hydrophilic surface: 99.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.