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


AURORAFEINCHEMIE-ZINC00494355

 MMsINC code: MMs00447114
Type: Ionized
Formula: C21H28NO3+
SMILES:   O1CC[NH+](CC1)CC(C(O)c1ccc(OCC)cc1)c1ccccc1
InChI:   InChI=1/C21H27NO3/c1-2-25-19-10-8-18(9-11-19)21(23)20(17-6-4-3-5-7-17)16-22-12-14-24-15-13-22/h3-11,20-21,23H,2,12-16H2,1H3/p+1/t20-,21-/m0/s1

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)=93.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.459 g/mol  logS: -3.4024  SlogP: 1.9131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125742  Sterimol/B1: 3.46489  Sterimol/B2: 3.81259  Sterimol/B3: 5.10289
  Sterimol/B4: 6.41896  Sterimol/L: 18.0132 
 
 Surface and Volume Properties
  Accessible surface: 627.897  Positive charged surface: 476.194  Negative charged surface: 151.703  Volume: 361.5
  Hydrophobic surface: 535.327  Hydrophilic surface: 92.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00447113
AURORAFEINCHEMIE-ZINC00494355