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


KEYORGANICS-ZINC02388231

 MMsINC code: MMs02110120
Type: Ionized
Formula: C16H19Cl2N2+
SMILES:   Clc1cc(ccc1)CNCC[NH2+]Cc1cc(Cl)ccc1
InChI:   InChI=1/C16H18Cl2N2/c17-15-5-1-3-13(9-15)11-19-7-8-20-12-14-4-2-6-16(18)10-14/h1-6,9-10,19-20H,7-8,11-12H2/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)=46.8536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.248 g/mol  logS: -4.10441  SlogP: 3.3794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331482  Sterimol/B1: 2.47287  Sterimol/B2: 3.05075  Sterimol/B3: 3.61547
  Sterimol/B4: 6.07743  Sterimol/L: 18.7339 
 
 Surface and Volume Properties
  Accessible surface: 601.932  Positive charged surface: 331.206  Negative charged surface: 270.726  Volume: 300.875
  Hydrophobic surface: 547.017  Hydrophilic surface: 54.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02110118
KEYORGANICS-ZINC02388231