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PUBCHEM-ZINC02047516

 MMsINC code: MMs02865424
Type: Neutral
Formula: C23H26N6O2
SMILES:   O(CC(O)CN(C)C)c1ccc(Nc2nc(ccn2)-c2n3c(nc2C)C=CC=C3)cc1
InChI:   InChI=1/C23H26N6O2/c1-16-22(29-13-5-4-6-21(29)25-16)20-11-12-24-23(27-20)26-17-7-9-19(10-8-17)31-15-18(30)14-28(2)3/h4-13,18,30H,14-15H2,1-3H3,(H,24,26,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.501 g/mol  logS: -4.16374  SlogP: 3.19092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240248  Sterimol/B1: 2.47162  Sterimol/B2: 2.50987  Sterimol/B3: 4.69896
  Sterimol/B4: 7.75894  Sterimol/L: 23.0825 
 
 Surface and Volume Properties
  Accessible surface: 740.487  Positive charged surface: 519.261  Negative charged surface: 221.226  Volume: 408.25
  Hydrophobic surface: 627.109  Hydrophilic surface: 113.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02865425
PUBCHEM-ZINC02047516