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PUBCHEM-ZINC05974296

 MMsINC code: MMs03469957
Type: Neutral
Formula: C20H22N8
SMILES:   [nH]1c2cc(ccc2nc1CCCCc1[nH]c2cc(ccc2n1)C(N)=N)C(N)=N
InChI:   InChI=1/C20H22N8/c21-19(22)11-5-7-13-15(9-11)27-17(25-13)3-1-2-4-18-26-14-8-6-12(20(23)24)10-16(14)28-18/h5-10H,1-4H2,(H3,21,22)(H3,23,24)(H,25,27)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.452 g/mol  logS: -5.06162  SlogP: 2.57268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253853  Sterimol/B1: 2.4056  Sterimol/B2: 2.90452  Sterimol/B3: 3.92937
  Sterimol/B4: 4.6753  Sterimol/L: 24.1864 
 
 Surface and Volume Properties
  Accessible surface: 675.653  Positive charged surface: 448.902  Negative charged surface: 226.752  Volume: 358
  Hydrophobic surface: 364.353  Hydrophilic surface: 311.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03469958
PUBCHEM-ZINC05974296