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CHEMDIV-ZINC04917583

 MMsINC code: MMs00966681
Type: Neutral
Formula: C23H24N6O2
SMILES:   OC(=O)CCC=1C(=Nc2n(nc3nc(nc(c23)-c2ccccc2)N2CCCC2)C=1C)C
InChI:   InChI=1/C23H24N6O2/c1-14-17(10-11-18(30)31)15(2)29-22(24-14)19-20(16-8-4-3-5-9-16)25-23(26-21(19)27-29)28-12-6-7-13-28/h3-5,8-9H,6-7,10-13H2,1-2H3,(H,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.485 g/mol  logS: -5.97678  SlogP: 4.2953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039765  Sterimol/B1: 2.44636  Sterimol/B2: 3.89297  Sterimol/B3: 5.90111
  Sterimol/B4: 6.94609  Sterimol/L: 18.8794 
 
 Surface and Volume Properties
  Accessible surface: 678.912  Positive charged surface: 433.81  Negative charged surface: 236.219  Volume: 394.5
  Hydrophobic surface: 503.813  Hydrophilic surface: 175.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs00966682
CHEMDIV-ZINC04917583