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FDA-ZINC03830826

 MMsINC code: MMs01726741
Type: Neutral
Formula: C28H24N6+2
SMILES:   [n+]12c(n(N=Nn3c4[n+](cccc4)c(C)c3-c3ccccc3)c(-c3ccccc3)c1C)
cccc2
InChI:   InChI=1/C28H24N6/c1-21-27(23-13-5-3-6-14-23)33(25-17-9-11-19-31(21)25)29-30-34-26-18-10-12-20-32(26)22(2)28(34)24-15-7-4-8-16-24/h3-20H,1-2H3/q+2/b30-29+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.542 g/mol  logS: -9.04368  SlogP: 5.39644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342075  Sterimol/B1: 3.0022  Sterimol/B2: 3.00773  Sterimol/B3: 5.46021
  Sterimol/B4: 9.40466  Sterimol/L: 15.2724 
 
 Surface and Volume Properties
  Accessible surface: 693.908  Positive charged surface: 431.066  Negative charged surface: 262.841  Volume: 445.25
  Hydrophobic surface: 618.469  Hydrophilic surface: 75.439
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.