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


PUBCHEM-ZINC06870221

 MMsINC code: MMs03884027
Type: Ionized
Formula: C17H21ClN3O3+
SMILES:   Clc1cc(cc(OCC)c1OCC(=O)N)C[NH2+]Cc1ncccc1
InChI:   InChI=1/C17H20ClN3O3/c1-2-23-15-8-12(7-14(18)17(15)24-11-16(19)22)9-20-10-13-5-3-4-6-21-13/h3-8,20H,2,9-11H2,1H3,(H2,19,22)/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)=62.3623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.826 g/mol  logS: -3.20449  SlogP: 1.7942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879795  Sterimol/B1: 2.36889  Sterimol/B2: 2.88043  Sterimol/B3: 4.8116
  Sterimol/B4: 9.17206  Sterimol/L: 18.1437 
 
 Surface and Volume Properties
  Accessible surface: 641.73  Positive charged surface: 426.203  Negative charged surface: 215.527  Volume: 330
  Hydrophobic surface: 473.523  Hydrophilic surface: 168.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs03884026
PUBCHEM-ZINC06870221