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


NCID-ZINC01607003

 MMsINC code: MMs02258842
Type: Neutral
Formula: C13H21ClN+
SMILES:   Clc1ccc(cc1)CC([NH3+])(C(CC)C)C
InChI:   InChI=1/C13H20ClN/c1-4-10(2)13(3,15)9-11-5-7-12(14)8-6-11/h5-8,10H,4,9,15H2,1-3H3/p+1/t10-,13+/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)=43.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.771 g/mol  logS: -3.39435  SlogP: 2.92917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12917  Sterimol/B1: 2.99599  Sterimol/B2: 3.36484  Sterimol/B3: 3.62436
  Sterimol/B4: 4.528  Sterimol/L: 14.9265 
 
 Surface and Volume Properties
  Accessible surface: 455.213  Positive charged surface: 277.472  Negative charged surface: 177.742  Volume: 246.25
  Hydrophobic surface: 368.445  Hydrophilic surface: 86.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs02258843
NCID-ZINC01607003