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


PUBCHEM-ZINC03704380

 MMsINC code: MMs03050514
Type: Ionized
Formula: C13H20N+
SMILES:   [NH2+]1CC(CC1c1ccc(cc1)CC)C
InChI:   InChI=1/C13H19N/c1-3-11-4-6-12(7-5-11)13-8-10(2)9-14-13/h4-7,10,13-14H,3,8-9H2,1-2H3/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)=30.3665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.31 g/mol  logS: -2.84428  SlogP: 1.98877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895899  Sterimol/B1: 2.65748  Sterimol/B2: 2.88271  Sterimol/B3: 3.75919
  Sterimol/B4: 4.6753  Sterimol/L: 14.5199 
 
 Surface and Volume Properties
  Accessible surface: 445.799  Positive charged surface: 336.629  Negative charged surface: 109.17  Volume: 222.875
  Hydrophobic surface: 362.891  Hydrophilic surface: 82.908
 
 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:  
   
Parent related molecule:


MMs03050513
PUBCHEM-ZINC03704380