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


PUBCHEM-ZINC02013663

 MMsINC code: MMs02850689
Type: Ionized
Formula: C13H26N+
SMILES:   [NH2+](CCCC)C1C2CC(CC2)C1(C)C
InChI:   InChI=1/C13H25N/c1-4-5-8-14-12-10-6-7-11(9-10)13(12,2)3/h10-12,14H,4-9H2,1-3H3/p+1/t10-,11+,12-/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)=45.8546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.358 g/mol  logS: -2.3517  SlogP: 2.1746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146786  Sterimol/B1: 3.32944  Sterimol/B2: 3.91504  Sterimol/B3: 4.17839
  Sterimol/B4: 4.62922  Sterimol/L: 13.3936 
 
 Surface and Volume Properties
  Accessible surface: 449.066  Positive charged surface: 358.875  Negative charged surface: 90.1911  Volume: 235.375
  Hydrophobic surface: 387.045  Hydrophilic surface: 62.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs02850688
PUBCHEM-ZINC02013663