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PEAKDALE-ZINC01736466

 MMsINC code: MMs02614104
Type: Neutral
Formula: C16H18F3N3O3
SMILES:   FC(F)(F)c1cc(ccc1)CN1C(NCCCO)=CC(=O)N(C)C1=O
InChI:   InChI=1/C16H18F3N3O3/c1-21-14(24)9-13(20-6-3-7-23)22(15(21)25)10-11-4-2-5-12(8-11)16(17,18)19/h2,4-5,8-9,20,23H,3,6-7,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.332 g/mol  logS: -3.14645  SlogP: 2.4907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102407  Sterimol/B1: 2.28206  Sterimol/B2: 3.38902  Sterimol/B3: 4.10052
  Sterimol/B4: 10.1477  Sterimol/L: 15.4691 
 
 Surface and Volume Properties
  Accessible surface: 565.438  Positive charged surface: 327.478  Negative charged surface: 237.96  Volume: 304.375
  Hydrophobic surface: 317.907  Hydrophilic surface: 247.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.