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


AURORAFEINCHEMIE-ZINC06732256

 MMsINC code: MMs00480324
Type: Ionized
Formula: C12H17Cl2N2+
SMILES:   Clc1cc(Cl)ccc1C1[NH2+]CCCCNC1
InChI:   InChI=1/C12H16Cl2N2/c13-9-3-4-10(11(14)7-9)12-8-15-5-1-2-6-16-12/h3-4,7,12,15-16H,1-2,5-6,8H2/p+1/t12-/m0/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)=47.3419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.188 g/mol  logS: -2.88889  SlogP: 2.0768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170658  Sterimol/B1: 2.44012  Sterimol/B2: 3.05528  Sterimol/B3: 4.42746
  Sterimol/B4: 6.03043  Sterimol/L: 13.4521 
 
 Surface and Volume Properties
  Accessible surface: 456.602  Positive charged surface: 268.739  Negative charged surface: 187.863  Volume: 243.875
  Hydrophobic surface: 408.575  Hydrophilic surface: 48.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00480322
AURORAFEINCHEMIE-ZINC06732256