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VITASM-ZINC04747355

 MMsINC code: MMs03964464
Type: Neutral
Formula: C22H18F3N3O
SMILES:   FC(F)(F)c1cc(Nc2nc3CC(CC(=O)c3cn2)c2ccc(cc2)C)ccc1
InChI:   InChI=1/C22H18F3N3O/c1-13-5-7-14(8-6-13)15-9-19-18(20(29)10-15)12-26-21(28-19)27-17-4-2-3-16(11-17)22(23,24)25/h2-8,11-12,15H,9-10H2,1H3,(H,26,27,28)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.4 g/mol  logS: -6.26782  SlogP: 5.77159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374766  Sterimol/B1: 3.35083  Sterimol/B2: 3.84071  Sterimol/B3: 3.86126
  Sterimol/B4: 5.88525  Sterimol/L: 19.6742 
 
 Surface and Volume Properties
  Accessible surface: 641.849  Positive charged surface: 338.516  Negative charged surface: 303.333  Volume: 350.5
  Hydrophobic surface: 455.628  Hydrophilic surface: 186.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.