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PUBCHEM-ZINC01554548

 MMsINC code: MMs02814331
Type: Neutral
Formula: C20H17F5N4O2
SMILES:   Fc1cc(F)ccc1C(O)(C(NC(=O)c1ccc(cc1)C(F)(F)F)C)Cn1ncnc1
InChI:   InChI=1/C20H17F5N4O2/c1-12(28-18(30)13-2-4-14(5-3-13)20(23,24)25)19(31,9-29-11-26-10-27-29)16-7-6-15(21)8-17(16)22/h2-8,10-12,31H,9H2,1H3,(H,28,30)/t12-,19+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.372 g/mol  logS: -5.35694  SlogP: 4.1708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125862  Sterimol/B1: 2.1011  Sterimol/B2: 3.72815  Sterimol/B3: 4.96372
  Sterimol/B4: 8.99074  Sterimol/L: 17.091 
 
 Surface and Volume Properties
  Accessible surface: 633.71  Positive charged surface: 307.122  Negative charged surface: 326.588  Volume: 359.625
  Hydrophobic surface: 403.258  Hydrophilic surface: 230.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.