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


OAKWOOD-ZINC04312771

 MMsINC code: MMs02553045
Type: Neutral
Formula: C11H16ClN2+
SMILES:   Clc1ccc(NC2CC[NH2+]CC2)cc1
InChI:   InChI=1/C11H15ClN2/c12-9-1-3-10(4-2-9)14-11-5-7-13-8-6-11/h1-4,11,13-14H,5-8H2/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)=24.0686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.716 g/mol  logS: -2.21056  SlogP: 1.4777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838403  Sterimol/B1: 2.78023  Sterimol/B2: 2.93438  Sterimol/B3: 3.80045
  Sterimol/B4: 4.56968  Sterimol/L: 13.8365 
 
 Surface and Volume Properties
  Accessible surface: 429.826  Positive charged surface: 287.895  Negative charged surface: 141.931  Volume: 211.875
  Hydrophobic surface: 361.757  Hydrophilic surface: 68.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:  
   

Ions/Tautomers related molecules


MMs02553046
OAKWOOD-ZINC04312771