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CHEMDIV-ZINC00672067

 MMsINC code: MMs00856825
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)=71.2608 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: 0.0464543  Sterimol/B1: 3.61175  Sterimol/B2: 3.68317  Sterimol/B3: 3.98186
  Sterimol/B4: 6.08068  Sterimol/L: 20.0402 
 
 Surface and Volume Properties
  Accessible surface: 662.677  Positive charged surface: 341.29  Negative charged surface: 321.387  Volume: 356.875
  Hydrophobic surface: 486.505  Hydrophilic surface: 176.172
 
 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.