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IBS-ZINC01263599

 MMsINC code: MMs01765034
Type: Neutral
Formula: C23H24N6O2
SMILES:   Oc1ccccc1\C=N\n1c2nc3c(nc2c(C(=O)NCCC(C)C)c1N)cccc3
InChI:   InChI=1/C23H24N6O2/c1-14(2)11-12-25-23(31)19-20-22(28-17-9-5-4-8-16(17)27-20)29(21(19)24)26-13-15-7-3-6-10-18(15)30/h3-10,13-14,30H,11-12,24H2,1-2H3,(H,25,31)/b26-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.485 g/mol  logS: -5.92929  SlogP: 3.5304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653996  Sterimol/B1: 2.61645  Sterimol/B2: 2.8726  Sterimol/B3: 5.73513
  Sterimol/B4: 10.6862  Sterimol/L: 19.1944 
 
 Surface and Volume Properties
  Accessible surface: 741.684  Positive charged surface: 470.767  Negative charged surface: 270.918  Volume: 400.5
  Hydrophobic surface: 523.047  Hydrophilic surface: 218.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.