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ASINEX-ZINC00647282

 MMsINC code: MMs00145106
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)=185.884 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: 0.152526  Sterimol/B1: 2.35022  Sterimol/B2: 4.38807  Sterimol/B3: 6.15812
  Sterimol/B4: 6.66124  Sterimol/L: 15.8571 
 
 Surface and Volume Properties
  Accessible surface: 665.999  Positive charged surface: 410.015  Negative charged surface: 255.984  Volume: 397.125
  Hydrophobic surface: 492.292  Hydrophilic surface: 173.707
 
 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.