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


ACDBLOCKS-ZINC04234912

 MMsINC code: MMs00002187
Type: Neutral
Formula: C12H17ClN+
SMILES:   Clc1ccccc1C1[NH2+]CCCCC1
InChI:   InChI=1/C12H16ClN/c13-11-7-4-3-6-10(11)12-8-2-1-5-9-14-12/h3-4,6-7,12,14H,1-2,5,8-9H2/p+1/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)=29.5878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.728 g/mol  logS: -2.7912  SlogP: 2.614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143922  Sterimol/B1: 2.43244  Sterimol/B2: 2.79634  Sterimol/B3: 4.45717
  Sterimol/B4: 5.32525  Sterimol/L: 12.4077 
 
 Surface and Volume Properties
  Accessible surface: 412.587  Positive charged surface: 269.336  Negative charged surface: 143.251  Volume: 217.25
  Hydrophobic surface: 382.741  Hydrophilic surface: 29.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:  
   

Ions/Tautomers related molecules


MMs00002188
ACDBLOCKS-ZINC04234912