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


PUBCHEM-ZINC03686177

 MMsINC code: MMs03041523
Type: Ionized
Formula: C26H29N2O+
SMILES:   O(c1cc(ccc1)-c1[nH]c2c(c1CCCC[NH3+])c(ccc2C)C)c1ccccc1
InChI:   InChI=1/C26H28N2O/c1-18-14-15-19(2)25-24(18)23(13-6-7-16-27)26(28-25)20-9-8-12-22(17-20)29-21-10-4-3-5-11-21/h3-5,8-12,14-15,17,28H,6-7,13,16,27H2,1-2H3/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)=70.7968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.531 g/mol  logS: -6.5926  SlogP: 5.80861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283454  Sterimol/B1: 4.81171  Sterimol/B2: 6.74482  Sterimol/B3: 6.74782
  Sterimol/B4: 7.6818  Sterimol/L: 14.5294 
 
 Surface and Volume Properties
  Accessible surface: 707.597  Positive charged surface: 469.898  Negative charged surface: 233.276  Volume: 410
  Hydrophobic surface: 614.545  Hydrophilic surface: 93.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   
Parent related molecule:


MMs03041522
PUBCHEM-ZINC03686177