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PUBCHEM-ZINC06016536

 MMsINC code: MMs03492645
Type: Neutral
Formula: C26H23N6+
SMILES:   [n+]1(c2c([nH]c1C)cc(cc2)-c1n[nH]c(c1-c1[nH]c2c(n1)cccc2)-c1
ccccc1)CC
InChI:   InChI=1/C26H22N6/c1-3-32-16(2)27-21-15-18(13-14-22(21)32)25-23(24(30-31-25)17-9-5-4-6-10-17)26-28-19-11-7-8-12-20(19)29-26/h4-15H,3H2,1-2H3,(H2,28,29,30,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.512 g/mol  logS: -8.32546  SlogP: 5.65052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040432  Sterimol/B1: 3.2987  Sterimol/B2: 3.37847  Sterimol/B3: 3.77884
  Sterimol/B4: 8.72213  Sterimol/L: 18.4666 
 
 Surface and Volume Properties
  Accessible surface: 688.315  Positive charged surface: 426.229  Negative charged surface: 262.086  Volume: 408.875
  Hydrophobic surface: 551.02  Hydrophilic surface: 137.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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.