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PUBCHEM-ZINC05317144

 MMsINC code: MMs03238600
Type: Neutral
Formula: C27H34N4+2
SMILES:   [N+](CCCc1[n+](c2cc(N)ccc2c2c1cc(N)cc2)-c1ccccc1)(CC)(CC)C
InChI:   InChI=1/C27H33N4/c1-4-31(3,5-2)17-9-12-26-25-18-20(28)13-15-23(25)24-16-14-21(29)19-27(24)30(26)22-10-7-6-8-11-22/h6-8,10-11,13-16,18-19,29H,4-5,9,12,17,28H2,1-3H3/q+1/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=201.391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.597 g/mol  logS: -5.79819  SlogP: 4.85307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111246  Sterimol/B1: 2.63632  Sterimol/B2: 5.71751  Sterimol/B3: 5.96019
  Sterimol/B4: 8.37967  Sterimol/L: 16.6798 
 
 Surface and Volume Properties
  Accessible surface: 680.482  Positive charged surface: 467.769  Negative charged surface: 197.327  Volume: 434.5
  Hydrophobic surface: 493.14  Hydrophilic surface: 187.342
 
 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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Ions/Tautomers related molecules: no related molecules available.