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PUBCHEM-ZINC05139136

 MMsINC code: MMs03211133
Type: Neutral
Formula: C23H28N8
SMILES:   [nH]1nnnc1-c1ccccc1-c1ncc(cc1)Cn1nc(nc1CCCC)CCCC
InChI:   InChI=1/C23H28N8/c1-3-5-11-21-25-22(12-6-4-2)31(28-21)16-17-13-14-20(24-15-17)18-9-7-8-10-19(18)23-26-29-30-27-23/h7-10,13-15H,3-6,11-12,16H2,1-2H3,(H,26,27,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.533 g/mol  logS: -5.86757  SlogP: 4.52004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10072  Sterimol/B1: 3.43764  Sterimol/B2: 4.54678  Sterimol/B3: 4.81538
  Sterimol/B4: 8.15002  Sterimol/L: 19.5412 
 
 Surface and Volume Properties
  Accessible surface: 736.278  Positive charged surface: 486.835  Negative charged surface: 216.047  Volume: 416.875
  Hydrophobic surface: 584.825  Hydrophilic surface: 151.453
 
 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.