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


PUBCHEM-ZINC03680031

 MMsINC code: MMs03040681
Type: Neutral
Formula: C12H16Cl2N2O
SMILES:   Clc1cc(Cl)ccc1C(O)CN1CCNCC1
InChI:   InChI=1/C12H16Cl2N2O/c13-9-1-2-10(11(14)7-9)12(17)8-16-5-3-15-4-6-16/h1-2,7,12,15,17H,3-6,8H2/t12-/m1/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)=73.7165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.179 g/mol  logS: -2.43815  SlogP: 2.0275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07817  Sterimol/B1: 2.41604  Sterimol/B2: 3.43006  Sterimol/B3: 3.57674
  Sterimol/B4: 5.75198  Sterimol/L: 15.1539 
 
 Surface and Volume Properties
  Accessible surface: 476.152  Positive charged surface: 282.587  Negative charged surface: 193.565  Volume: 246.25
  Hydrophobic surface: 406.28  Hydrophilic surface: 69.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs03040682
PUBCHEM-ZINC03680031