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PUBCHEM-ZINC01058449

 MMsINC code: MMs02762236
Type: Neutral
Formula: C23H24N8O2
SMILES:   O(C)c1cc(OC)ccc1Nc1nc(nc(n1)NCc1cccnc1)NCc1cccnc1
InChI:   InChI=1/C23H24N8O2/c1-32-18-7-8-19(20(11-18)33-2)28-23-30-21(26-14-16-5-3-9-24-12-16)29-22(31-23)27-15-17-6-4-10-25-13-17/h3-13H,14-15H2,1-2H3,(H3,26,27,28,29,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.5491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.499 g/mol  logS: -4.58894  SlogP: 4.1794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642273  Sterimol/B1: 2.50229  Sterimol/B2: 5.1827  Sterimol/B3: 6.06028
  Sterimol/B4: 10.273  Sterimol/L: 19.9899 
 
 Surface and Volume Properties
  Accessible surface: 774.137  Positive charged surface: 605.823  Negative charged surface: 168.314  Volume: 421.125
  Hydrophobic surface: 609.506  Hydrophilic surface: 164.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.