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PUBCHEM-ZINC04680665

 MMsINC code: MMs03154889
Type: Neutral
Formula: C20H24N8O2
SMILES:   O(CC)c1ccc(cc1)\C=N\Nc1nnc(n1N)N\N=C\c1ccc(OCC)cc1
InChI:   InChI=1/C20H24N8O2/c1-3-29-17-9-5-15(6-10-17)13-22-24-19-26-27-20(28(19)21)25-23-14-16-7-11-18(12-8-16)30-4-2/h5-14H,3-4,21H2,1-2H3,(H,24,26)(H,25,27)/b22-13+,23-14+

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Potential Energy
Epot(MMFF94)=129.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.466 g/mol  logS: -5.16603  SlogP: 2.6813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00312685  Sterimol/B1: 2.37604  Sterimol/B2: 2.37949  Sterimol/B3: 2.56627
  Sterimol/B4: 10.5353  Sterimol/L: 23.2977 
 
 Surface and Volume Properties
  Accessible surface: 779.242  Positive charged surface: 519.501  Negative charged surface: 259.741  Volume: 396.25
  Hydrophobic surface: 503.943  Hydrophilic surface: 275.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.