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PUBCHEM-ZINC05974287

 MMsINC code: MMs03469946
Type: Neutral
Formula: C20H22N8O2
SMILES:   O\N=C(\N)/c1cc2[nH]c(nc2cc1)CCCCc1[nH]c2cc(ccc2n1)/C(=N\O)/N
InChI:   InChI=1/C20H22N8O2/c21-19(27-29)11-5-7-13-15(9-11)25-17(23-13)3-1-2-4-18-24-14-8-6-12(20(22)28-30)10-16(14)26-18/h5-10,29-30H,1-4H2,(H2,21,27)(H2,22,28)(H,23,25)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.45 g/mol  logS: -4.29054  SlogP: 2.19354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229407  Sterimol/B1: 2.30501  Sterimol/B2: 2.90404  Sterimol/B3: 3.99777
  Sterimol/B4: 5.42045  Sterimol/L: 24.3473 
 
 Surface and Volume Properties
  Accessible surface: 720.001  Positive charged surface: 483.057  Negative charged surface: 236.944  Volume: 372.875
  Hydrophobic surface: 372.02  Hydrophilic surface: 347.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.