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


ACDBLOCKS-ZINC03734652

 MMsINC code: MMs00001601
Type: Neutral
Formula: C13H20N+
SMILES:   [NH2+]1CCCCC1Cc1cc(ccc1)C
InChI:   InChI=1/C13H19N/c1-11-5-4-6-12(9-11)10-13-7-2-3-8-14-13/h4-6,9,13-14H,2-3,7-8,10H2,1H3/p+1/t13-/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)=27.8544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.31 g/mol  logS: -2.39053  SlogP: 1.65339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159797  Sterimol/B1: 2.34852  Sterimol/B2: 3.62546  Sterimol/B3: 4.24379
  Sterimol/B4: 6.10531  Sterimol/L: 12.268 
 
 Surface and Volume Properties
  Accessible surface: 432.322  Positive charged surface: 328.033  Negative charged surface: 104.289  Volume: 221.25
  Hydrophobic surface: 405.993  Hydrophilic surface: 26.329
 
 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


MMs00001602
ACDBLOCKS-ZINC03734652