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PUBCHEM-ZINC05139299

 MMsINC code: MMs03211285
Type: Ionized
Formula: C26H32N4+2
SMILES:   [NH+](CCC[n+]1c2cc(N)ccc2c2c(cc(N)cc2)c1-c1ccccc1)(CC)CC
InChI:   InChI=1/C26H30N4/c1-3-29(4-2)15-8-16-30-25-18-21(28)12-14-23(25)22-13-11-20(27)17-24(22)26(30)19-9-6-5-7-10-19/h5-7,9-14,17-18,28H,3-4,8,15-16,27H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.57 g/mol  logS: -6.28755  SlogP: 3.6931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139529  Sterimol/B1: 2.16746  Sterimol/B2: 5.87897  Sterimol/B3: 6.57249
  Sterimol/B4: 8.65666  Sterimol/L: 15.2378 
 
 Surface and Volume Properties
  Accessible surface: 697.163  Positive charged surface: 489.306  Negative charged surface: 193.343  Volume: 429.875
  Hydrophobic surface: 508.978  Hydrophilic surface: 188.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03211284
PUBCHEM-ZINC05139299