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ENAMINE-ZINC03429553

 MMsINC code: MMs01436686
Type: Neutral
Formula: C19H20F3N3O
SMILES:   FC(F)(F)c1ccc(nc1)N1CCN(CC1)C(=O)c1ccc(cc1C)C
InChI:   InChI=1/C19H20F3N3O/c1-13-3-5-16(14(2)11-13)18(26)25-9-7-24(8-10-25)17-6-4-15(12-23-17)19(20,21)22/h3-6,11-12H,7-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.383 g/mol  logS: -4.35312  SlogP: 3.99114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946887  Sterimol/B1: 2.3881  Sterimol/B2: 3.66277  Sterimol/B3: 4.47136
  Sterimol/B4: 6.70384  Sterimol/L: 17.89 
 
 Surface and Volume Properties
  Accessible surface: 593.591  Positive charged surface: 348.496  Negative charged surface: 245.096  Volume: 327
  Hydrophobic surface: 444.856  Hydrophilic surface: 148.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.