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ENAMINE-ZINC05071079

 MMsINC code: MMs01582615
Type: Tautomer
Formula: C26H16N6
SMILES:   [nH]1c2c(nc1/C(=C\c1cc(ccc1)\C=C(/C#N)\c1[nH]c3c(n1)cccc3)/C
#N)cccc2
InChI:   InChI=1/C26H16N6/c27-15-19(25-29-21-8-1-2-9-22(21)30-25)13-17-6-5-7-18(12-17)14-20(16-28)26-31-23-10-3-4-11-24(23)32-26/h1-14H,(H,29,30)(H,31,32)/b19-13+,20-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.456 g/mol  logS: -7.1564  SlogP: 5.56757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250134  Sterimol/B1: 3.12653  Sterimol/B2: 3.35873  Sterimol/B3: 3.7533
  Sterimol/B4: 8.57433  Sterimol/L: 22.0818 
 
 Surface and Volume Properties
  Accessible surface: 708.372  Positive charged surface: 374.975  Negative charged surface: 333.396  Volume: 397.25
  Hydrophobic surface: 531.877  Hydrophilic surface: 176.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0
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Parent related molecule:


MMs01582614
ENAMINE-ZINC05071079