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


PUBCHEM-ZINC03688814

 MMsINC code: MMs03042781
Type: Ionized
Formula: C26H29N2O2+
SMILES:   O(C)c1ccccc1-c1[nH]c2c(cc(OCc3ccccc3)cc2)c1CCCC[NH3+]
InChI:   InChI=1/C26H28N2O2/c1-29-25-13-6-5-12-22(25)26-21(11-7-8-16-27)23-17-20(14-15-24(23)28-26)30-18-19-9-3-2-4-10-19/h2-6,9-10,12-15,17,28H,7-8,11,16,18,27H2,1H3/p+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)=79.6096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.53 g/mol  logS: -6.04416  SlogP: 5.25347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104331  Sterimol/B1: 2.2493  Sterimol/B2: 3.09462  Sterimol/B3: 7.19123
  Sterimol/B4: 9.71187  Sterimol/L: 19.4712 
 
 Surface and Volume Properties
  Accessible surface: 760.655  Positive charged surface: 544.678  Negative charged surface: 211.693  Volume: 421.25
  Hydrophobic surface: 648.89  Hydrophilic surface: 111.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:  
   
Parent related molecule:


MMs03042780
PUBCHEM-ZINC03688814