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ASINEX-ZINC00647223

 MMsINC code: MMs00145087
Type: Neutral
Formula: C22H25F3N6O
SMILES:   FC(F)(F)C1n2ncc(c2NC(C1)c1ccc(cc1)C)C(=O)N(Cc1cn(nc1C)C)C
InChI:   InChI=1/C22H25F3N6O/c1-13-5-7-15(8-6-13)18-9-19(22(23,24)25)31-20(27-18)17(10-26-31)21(32)29(3)11-16-12-30(4)28-14(16)2/h5-8,10,12,18-19,27H,9,11H2,1-4H3/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.477 g/mol  logS: -3.94955  SlogP: 5.40244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923074  Sterimol/B1: 2.16166  Sterimol/B2: 3.1469  Sterimol/B3: 5.15313
  Sterimol/B4: 9.91073  Sterimol/L: 15.7048 
 
 Surface and Volume Properties
  Accessible surface: 683.706  Positive charged surface: 427.702  Negative charged surface: 256.004  Volume: 399.5
  Hydrophobic surface: 502.283  Hydrophilic surface: 181.423
 
 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.