logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC05138911

 MMsINC code: MMs03210915
Type: Neutral
Formula: C27H33N2O2+
SMILES:   o1c2c([n+](CCCCC)c1\C=C\C=C/1\Oc3c(N\1CCCCC)cccc3)cccc2
InChI:   InChI=1/C27H33N2O2/c1-3-5-11-20-28-22-14-7-9-16-24(22)30-26(28)18-13-19-27-29(21-12-6-4-2)23-15-8-10-17-25(23)31-27/h7-10,13-19H,3-6,11-12,20-21H2,1-2H3/q+1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=128.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.573 g/mol  logS: -8.18306  SlogP: 7.1207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387834  Sterimol/B1: 2.41251  Sterimol/B2: 2.60962  Sterimol/B3: 3.69762
  Sterimol/B4: 11.0006  Sterimol/L: 18.5122 
 
 Surface and Volume Properties
  Accessible surface: 733.167  Positive charged surface: 494.68  Negative charged surface: 238.487  Volume: 442
  Hydrophobic surface: 662.816  Hydrophilic surface: 70.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.