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ASINEX-ZINC04898929

 MMsINC code: MMs00398907
Type: Neutral
Formula: C22H23ClN6
SMILES:   Clc1cc(Nc2nc(nc3n(nnc23)Cc2ccccc2)CCCC)c(cc1)C
InChI:   InChI=1/C22H23ClN6/c1-3-4-10-19-25-21(24-18-13-17(23)12-11-15(18)2)20-22(26-19)29(28-27-20)14-16-8-6-5-7-9-16/h5-9,11-13H,3-4,10,14H2,1-2H3,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.921 g/mol  logS: -6.53677  SlogP: 5.58399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08813  Sterimol/B1: 2.53974  Sterimol/B2: 3.56035  Sterimol/B3: 4.37751
  Sterimol/B4: 10.6748  Sterimol/L: 16.3043 
 
 Surface and Volume Properties
  Accessible surface: 674.874  Positive charged surface: 388.135  Negative charged surface: 286.739  Volume: 391.625
  Hydrophobic surface: 563.334  Hydrophilic surface: 111.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.