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


CHEMBRIDGE-ZINC03002169

 MMsINC code: MMs00750547
Type: Ionized
Formula: C18H24NO3+
SMILES:   O(Cc1ccccc1)c1ccc(OCC[NH2+]CCOC)cc1
InChI:   InChI=1/C18H23NO3/c1-20-13-11-19-12-14-21-17-7-9-18(10-8-17)22-15-16-5-3-2-4-6-16/h2-10,19H,11-15H2,1H3/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)=69.1884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.394 g/mol  logS: -3.13873  SlogP: 2.1206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376841  Sterimol/B1: 2.07729  Sterimol/B2: 2.60246  Sterimol/B3: 4.44108
  Sterimol/B4: 7.08187  Sterimol/L: 19.8373 
 
 Surface and Volume Properties
  Accessible surface: 637.416  Positive charged surface: 475.341  Negative charged surface: 162.075  Volume: 320
  Hydrophobic surface: 595.622  Hydrophilic surface: 41.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00750546
CHEMBRIDGE-ZINC03002169