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


PUBCHEM-ZINC03689710

 MMsINC code: MMs03043238
Type: Ionized
Formula: C28H33N2O2+
SMILES:   O(c1cc2c([nH]c(-c3ccc(OCCCC)cc3)c2CCCC[NH3+])cc1)c1ccccc1
InChI:   InChI=1/C28H32N2O2/c1-2-3-19-31-22-14-12-21(13-15-22)28-25(11-7-8-18-29)26-20-24(16-17-27(26)30-28)32-23-9-5-4-6-10-23/h4-6,9-10,12-17,20,30H,2-3,7-8,11,18-19,29H2,1H3/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)=69.8472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.584 g/mol  logS: -7.05279  SlogP: 6.37067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419422  Sterimol/B1: 3.61069  Sterimol/B2: 4.29453  Sterimol/B3: 6.23195
  Sterimol/B4: 7.30439  Sterimol/L: 22.7443 
 
 Surface and Volume Properties
  Accessible surface: 823.157  Positive charged surface: 589.663  Negative charged surface: 229.049  Volume: 455.5
  Hydrophobic surface: 693.843  Hydrophilic surface: 129.314
 
 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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs03043237
PUBCHEM-ZINC03689710