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IBS-ZINC04369608

 MMsINC code: MMs01885661
Type: Neutral
Formula: C21H18F3N3O2
SMILES:   FC(F)(F)c1cc(N2C(=O)C3C(N4N(CCC4)C3c3ccccc3)C2=O)ccc1
InChI:   InChI=1/C21H18F3N3O2/c22-21(23,24)14-8-4-9-15(12-14)27-19(28)16-17(13-6-2-1-3-7-13)25-10-5-11-26(25)18(16)20(27)29/h1-4,6-9,12,16-18H,5,10-11H2/t16-,17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.388 g/mol  logS: -4.53133  SlogP: 3.648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928586  Sterimol/B1: 2.30636  Sterimol/B2: 3.33984  Sterimol/B3: 4.4658
  Sterimol/B4: 9.11416  Sterimol/L: 15.4478 
 
 Surface and Volume Properties
  Accessible surface: 604.717  Positive charged surface: 310.31  Negative charged surface: 294.407  Volume: 344.625
  Hydrophobic surface: 442.91  Hydrophilic surface: 161.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.