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ENAMINE-ZINC05071079

 MMsINC code: MMs01582614
Type: Neutral
Formula: C26H18N6+2
SMILES:   [nH+]1c2c([nH]c1/C(=C\c1cc(ccc1)\C=C(/C#N)\c1[nH+]c3c([nH]1)
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)/p+2/b19-13+,20-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.472 g/mol  logS: -7.10762  SlogP: 4.40577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438224  Sterimol/B1: 3.23341  Sterimol/B2: 3.84879  Sterimol/B3: 5.33873
  Sterimol/B4: 8.79937  Sterimol/L: 21.466 
 
 Surface and Volume Properties
  Accessible surface: 733.471  Positive charged surface: 420.425  Negative charged surface: 313.046  Volume: 404.875
  Hydrophobic surface: 489.713  Hydrophilic surface: 243.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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


MMs01582615
ENAMINE-ZINC05071079