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PEAKDALE-ZINC01736464

 MMsINC code: MMs02614103
Type: Neutral
Formula: C16H18F3N3O3
SMILES:   FC(F)(F)c1cc(ccc1)CN1C(NCCOC)=CC(=O)N(C)C1=O
InChI:   InChI=1/C16H18F3N3O3/c1-21-14(23)9-13(20-6-7-25-2)22(15(21)24)10-11-4-3-5-12(8-11)16(17,18)19/h3-5,8-9,20H,6-7,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.332 g/mol  logS: -3.28986  SlogP: 2.7547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978974  Sterimol/B1: 2.14466  Sterimol/B2: 3.57226  Sterimol/B3: 3.69998
  Sterimol/B4: 9.77426  Sterimol/L: 15.05 
 
 Surface and Volume Properties
  Accessible surface: 560.587  Positive charged surface: 347.146  Negative charged surface: 213.442  Volume: 309.125
  Hydrophobic surface: 362.931  Hydrophilic surface: 197.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.