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


ACDBLOCKS-ZINC03734640

 MMsINC code: MMs00001589
Type: Neutral
Formula: C14H22N+
SMILES:   [NH2+]1CCCCC1C(CC)c1ccccc1
InChI:   InChI=1/C14H21N/c1-2-13(12-8-4-3-5-9-12)14-10-6-7-11-15-14/h3-5,8-9,13-15H,2,6-7,10-11H2,1H3/p+1/t13-,14+/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)=31.5656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.337 g/mol  logS: -2.6336  SlogP: 2.2961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171682  Sterimol/B1: 2.49297  Sterimol/B2: 3.47586  Sterimol/B3: 4.05041
  Sterimol/B4: 7.19849  Sterimol/L: 11.9354 
 
 Surface and Volume Properties
  Accessible surface: 450.776  Positive charged surface: 342.806  Negative charged surface: 107.969  Volume: 237.5
  Hydrophobic surface: 405.415  Hydrophilic surface: 45.361
 
 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


MMs00001590
ACDBLOCKS-ZINC03734640