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CHEMDIV-ZINC02329754

 MMsINC code: MMs00873928
Type: Neutral
Formula: C22H19F2N5O
SMILES:   FC(F)C=1n2ncc(c2N=C(C=1)c1ccccc1)C(=O)Nc1ccc(N(C)C)cc1
InChI:   InChI=1/C22H19F2N5O/c1-28(2)16-10-8-15(9-11-16)26-22(30)17-13-25-29-19(20(23)24)12-18(27-21(17)29)14-6-4-3-5-7-14/h3-13,20H,1-2H3,(H,26,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.424 g/mol  logS: -5.39545  SlogP: 4.8617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155506  Sterimol/B1: 2.33422  Sterimol/B2: 3.67668  Sterimol/B3: 5.96494
  Sterimol/B4: 6.40988  Sterimol/L: 18.3587 
 
 Surface and Volume Properties
  Accessible surface: 667.915  Positive charged surface: 396.14  Negative charged surface: 271.776  Volume: 371.25
  Hydrophobic surface: 534.401  Hydrophilic surface: 133.514
 
 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.