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


AURORAFEINCHEMIE-ZINC01813858

 MMsINC code: MMs00449045
Type: Ionized
Formula: C22H30NO3+
SMILES:   O1CC[NH+](CC1)CC(C(O)c1ccc(OCCC)cc1)c1ccccc1
InChI:   InChI=1/C22H29NO3/c1-2-14-26-20-10-8-19(9-11-20)22(24)21(18-6-4-3-5-7-18)17-23-12-15-25-16-13-23/h3-11,21-22,24H,2,12-17H2,1H3/p+1/t21-,22+/m1/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)=93.7021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.486 g/mol  logS: -3.60417  SlogP: 2.3032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899783  Sterimol/B1: 4.20632  Sterimol/B2: 4.75835  Sterimol/B3: 5.27013
  Sterimol/B4: 5.39536  Sterimol/L: 19.4501 
 
 Surface and Volume Properties
  Accessible surface: 657.399  Positive charged surface: 503.4  Negative charged surface: 153.998  Volume: 378.375
  Hydrophobic surface: 569.304  Hydrophilic surface: 88.095
 
 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:


MMs00449044
AURORAFEINCHEMIE-ZINC01813858