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


PUBCHEM-ZINC03689819

 MMsINC code: MMs03043272
Type: Ionized
Formula: C26H29N2O+
SMILES:   O(C)c1c(cccc1C)-c1[nH]c2c(cc(cc2)-c2ccccc2)c1CCCC[NH3+]
InChI:   InChI=1/C26H28N2O/c1-18-9-8-13-22(26(18)29-2)25-21(12-6-7-16-27)23-17-20(14-15-24(23)28-25)19-10-4-3-5-11-19/h3-5,8-11,13-15,17,28H,6-7,12,16,27H2,1-2H3/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)=78.4659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.531 g/mol  logS: -6.81273  SlogP: 5.38349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804842  Sterimol/B1: 3.33839  Sterimol/B2: 3.7829  Sterimol/B3: 3.8418
  Sterimol/B4: 10.3353  Sterimol/L: 18.5744 
 
 Surface and Volume Properties
  Accessible surface: 717.072  Positive charged surface: 500.586  Negative charged surface: 207.964  Volume: 413.5
  Hydrophobic surface: 614.665  Hydrophilic surface: 102.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03043271
PUBCHEM-ZINC03689819