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PUBCHEM-ZINC05115833

 MMsINC code: MMs03203621
Type: Neutral
Formula: C19H25F3N4O
SMILES:   FC(F)(F)c1ccc(NC(=O)CCCCC(NCCc2[nH]cnc2)C)cc1
InChI:   InChI=1/C19H25F3N4O/c1-14(24-11-10-17-12-23-13-25-17)4-2-3-5-18(27)26-16-8-6-15(7-9-16)19(20,21)22/h6-9,12-14,24H,2-5,10-11H2,1H3,(H,23,25)(H,26,27)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.43 g/mol  logS: -3.81141  SlogP: 4.45967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243026  Sterimol/B1: 2.16879  Sterimol/B2: 2.54559  Sterimol/B3: 3.8747
  Sterimol/B4: 7.91565  Sterimol/L: 22.6447 
 
 Surface and Volume Properties
  Accessible surface: 693.832  Positive charged surface: 453.124  Negative charged surface: 240.708  Volume: 357
  Hydrophobic surface: 468.648  Hydrophilic surface: 225.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03203622
PUBCHEM-ZINC05115833