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ASINEX-ZINC00647280

 MMsINC code: MMs00145105
Type: Neutral
Formula: C22H25F3N6O
SMILES:   FC(F)(F)C1n2ncc(c2NC(C1)c1ccccc1)C(=O)N(Cc1c(n(nc1C)C)C)C
InChI:   InChI=1/C22H25F3N6O/c1-13-17(14(2)30(4)28-13)12-29(3)21(32)16-11-26-31-19(22(23,24)25)10-18(27-20(16)31)15-8-6-5-7-9-15/h5-9,11,18-19,27H,10,12H2,1-4H3/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.477 g/mol  logS: -3.78902  SlogP: 5.40244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874379  Sterimol/B1: 2.7672  Sterimol/B2: 3.34702  Sterimol/B3: 4.91761
  Sterimol/B4: 9.36861  Sterimol/L: 17.0513 
 
 Surface and Volume Properties
  Accessible surface: 688.745  Positive charged surface: 417.328  Negative charged surface: 271.418  Volume: 399.625
  Hydrophobic surface: 524.014  Hydrophilic surface: 164.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.