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ASINEX-ZINC04595782

 MMsINC code: MMs00354714
Type: Neutral
Formula: C22H24N4O2
SMILES:   O(CCCC)c1ccc(cc1)\C=N/Nc1nc(nc(c1)C)-c1ccccc1O
InChI:   InChI=1/C22H24N4O2/c1-3-4-13-28-18-11-9-17(10-12-18)15-23-26-21-14-16(2)24-22(25-21)19-7-5-6-8-20(19)27/h5-12,14-15,27H,3-4,13H2,1-2H3,(H,24,25,26)/b23-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.46 g/mol  logS: -5.95271  SlogP: 4.78252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180718  Sterimol/B1: 2.57449  Sterimol/B2: 3.65392  Sterimol/B3: 5.38664
  Sterimol/B4: 5.56654  Sterimol/L: 22.6479 
 
 Surface and Volume Properties
  Accessible surface: 713.152  Positive charged surface: 473.294  Negative charged surface: 233.892  Volume: 376.5
  Hydrophobic surface: 588.895  Hydrophilic surface: 124.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.