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PUBCHEM-ZINC04119058

 MMsINC code: MMs03092826
Type: Neutral
Formula: C22H22N8O
SMILES:   O1CCN(CC1)c1nc(nc(n1)N\N=C\c1c2c([nH]c1)cccc2)Nc1ccccc1
InChI:   InChI=1/C22H22N8O/c1-2-6-17(7-3-1)25-20-26-21(28-22(27-20)30-10-12-31-13-11-30)29-24-15-16-14-23-19-9-5-4-8-18(16)19/h1-9,14-15,23H,10-13H2,(H2,25,26,27,28,29)/b24-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.473 g/mol  logS: -6.00656  SlogP: 3.3791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254309  Sterimol/B1: 2.70762  Sterimol/B2: 3.46333  Sterimol/B3: 3.93666
  Sterimol/B4: 9.96583  Sterimol/L: 18.2219 
 
 Surface and Volume Properties
  Accessible surface: 684.829  Positive charged surface: 456.16  Negative charged surface: 223.52  Volume: 393.375
  Hydrophobic surface: 500.529  Hydrophilic surface: 184.3
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.