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PUBCHEM-ZINC06792410

 MMsINC code: MMs03860813
Type: Neutral
Formula: C26H21N4O+
SMILES:   Oc1ccc(Nc2[n+]3c([nH]c4c3cccc4)c(C#N)c(C)c2Cc2ccccc2)cc1
InChI:   InChI=1/C26H20N4O/c1-17-21(15-18-7-3-2-4-8-18)25(28-19-11-13-20(31)14-12-19)30-24-10-6-5-9-23(24)29-26(30)22(17)16-27/h2-14H,15H2,1H3,(H2,28,29,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.481 g/mol  logS: -7.59579  SlogP: 5.12667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.319831  Sterimol/B1: 2.56743  Sterimol/B2: 5.16627  Sterimol/B3: 7.25531
  Sterimol/B4: 8.41155  Sterimol/L: 14.6595 
 
 Surface and Volume Properties
  Accessible surface: 646.501  Positive charged surface: 366.425  Negative charged surface: 280.076  Volume: 397.125
  Hydrophobic surface: 479.974  Hydrophilic surface: 166.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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.