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


PUBCHEM-ZINC05839570

 MMsINC code: MMs03409971
Type: Ionized
Formula: C8H18N+
SMILES:   [NH2+]1CC(CCC1)CCC
InChI:   InChI=1/C8H17N/c1-2-4-8-5-3-6-9-7-8/h8-9H,2-7H2,1H3/p+1/t8-/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)=4.51798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.239 g/mol  logS: -1.31945  SlogP: 0.7599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101103  Sterimol/B1: 2.77735  Sterimol/B2: 2.9634  Sterimol/B3: 3.57093
  Sterimol/B4: 3.7763  Sterimol/L: 11.438 
 
 Surface and Volume Properties
  Accessible surface: 349.219  Positive charged surface: 307.614  Negative charged surface: 41.6049  Volume: 157.25
  Hydrophobic surface: 275.076  Hydrophilic surface: 74.143
 
 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:  
   
Parent related molecule:


MMs03409970
PUBCHEM-ZINC05839570