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


COMGENEX-ZINC06689060

 MMsINC code: MMs01184143
Type: Neutral
Formula: C17H23ClN3O3+
SMILES:   Clc1cc(ccc1)Cn1cc[nH+]c1CN(C(=O)COC)CCOC
InChI:   InChI=1/C17H22ClN3O3/c1-23-9-8-21(17(22)13-24-2)12-16-19-6-7-20(16)11-14-4-3-5-15(18)10-14/h3-7,10H,8-9,11-13H2,1-2H3/p+1

Download   format file 
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)=64.6955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.842 g/mol  logS: -2.51815  SlogP: 2.1581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11799  Sterimol/B1: 2.2225  Sterimol/B2: 3.82349  Sterimol/B3: 4.79338
  Sterimol/B4: 10.4096  Sterimol/L: 15.5613 
 
 Surface and Volume Properties
  Accessible surface: 606.548  Positive charged surface: 460.827  Negative charged surface: 145.721  Volume: 340.625
  Hydrophobic surface: 509.158  Hydrophilic surface: 97.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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:  
   

Ions/Tautomers related molecules


MMs01184144
COMGENEX-ZINC06689060