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CHEMDIV-ZINC00672070

 MMsINC code: MMs00856827
Type: Neutral
Formula: C21H19F3N4O
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)c1ccccc1)C(=O)NCc1ccccc1
InChI:   InChI=1/C21H19F3N4O/c22-21(23,24)18-11-16(15-9-5-2-6-10-15)26-19-12-17(27-28(18)19)20(29)25-13-14-7-3-1-4-8-14/h1-10,12,16,18,26H,11,13H2,(H,25,29)/t16-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.404 g/mol  logS: -5.0911  SlogP: 5.3507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121447  Sterimol/B1: 3.24723  Sterimol/B2: 4.85404  Sterimol/B3: 5.29331
  Sterimol/B4: 6.49486  Sterimol/L: 17.3225 
 
 Surface and Volume Properties
  Accessible surface: 646.678  Positive charged surface: 336.433  Negative charged surface: 310.244  Volume: 352.75
  Hydrophobic surface: 463.326  Hydrophilic surface: 183.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.