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


NANOSIN-ZINC02030302

 MMsINC code: MMs02201999
Type: Neutral
Formula: C11H14ClN2+
SMILES:   Clc1cc2[nH]cc(c2cc1)CCC[NH3+]
InChI:   InChI=1/C11H13ClN2/c12-9-3-4-10-8(2-1-5-13)7-14-11(10)6-9/h3-4,6-7,14H,1-2,5,13H2/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)=16.2098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.7 g/mol  logS: -2.31284  SlogP: 1.99577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691975  Sterimol/B1: 2.55395  Sterimol/B2: 2.99528  Sterimol/B3: 3.0061
  Sterimol/B4: 6.55425  Sterimol/L: 13.9142 
 
 Surface and Volume Properties
  Accessible surface: 429.834  Positive charged surface: 273.462  Negative charged surface: 152.367  Volume: 206.375
  Hydrophobic surface: 303.358  Hydrophilic surface: 126.476
 
 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


MMs02202000
NANOSIN-ZINC02030302