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ASINEX-ZINC04797508

 MMsINC code: MMs00371232
Type: Neutral
Formula: C28H32N4+2
SMILES:   [n+]1(c2c(n(CC)c1-c1ccc(cc1)-c1[n+](c3c(n1CC)cccc3)CC)cccc2)
CC
InChI:   InChI=1/C28H32N4/c1-5-29-23-13-9-10-14-24(23)30(6-2)27(29)21-17-19-22(20-18-21)28-31(7-3)25-15-11-12-16-26(25)32(28)8-4/h9-20H,5-8H2,1-4H3/q+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.592 g/mol  logS: -8.4317  SlogP: 6.6502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395439  Sterimol/B1: 2.49466  Sterimol/B2: 2.5667  Sterimol/B3: 4.11227
  Sterimol/B4: 8.91407  Sterimol/L: 19.5244 
 
 Surface and Volume Properties
  Accessible surface: 721.687  Positive charged surface: 491.067  Negative charged surface: 230.62  Volume: 449
  Hydrophobic surface: 582.328  Hydrophilic surface: 139.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.