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IBS-ZINC01738956

 MMsINC code: MMs01772010
Type: Neutral
Formula: C27H23N4O+
SMILES:   O(C)c1ccc(Nc2[n+]3c([nH]c4c3cccc4)c(C#N)c(C)c2Cc2ccccc2)cc1
InChI:   InChI=1/C27H22N4O/c1-18-22(16-19-8-4-3-5-9-19)26(29-20-12-14-21(32-2)15-13-20)31-25-11-7-6-10-24(25)30-27(31)23(18)17-28/h3-15H,16H2,1-2H3,(H,29,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.508 g/mol  logS: -8.00812  SlogP: 5.42967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.33769  Sterimol/B1: 2.96597  Sterimol/B2: 5.96184  Sterimol/B3: 6.93968
  Sterimol/B4: 7.73513  Sterimol/L: 15.0181 
 
 Surface and Volume Properties
  Accessible surface: 672.301  Positive charged surface: 409.351  Negative charged surface: 262.95  Volume: 414.75
  Hydrophobic surface: 545.276  Hydrophilic surface: 127.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.