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VITASM-ZINC04747358

 MMsINC code: MMs03964465
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4157 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: 0.0384369  Sterimol/B1: 3.11924  Sterimol/B2: 3.95733  Sterimol/B3: 4.49071
  Sterimol/B4: 5.71353  Sterimol/L: 19.7099 
 
 Surface and Volume Properties
  Accessible surface: 642.184  Positive charged surface: 339.928  Negative charged surface: 302.256  Volume: 353
  Hydrophobic surface: 456.831  Hydrophilic surface: 185.353
 
 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.