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


PUBCHEM-ZINC05843552

 MMsINC code: MMs03412164
Type: Ionized
Formula: C13H24N+
SMILES:   [NH2+]1C2C3C(CCC2CCC1)CCCC3
InChI:   InChI=1/C13H23N/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12/h10-14H,1-9H2/p+1/t10-,11+,12-,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)=20.0549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.342 g/mol  logS: -2.87656  SlogP: 1.9286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196884  Sterimol/B1: 2.48738  Sterimol/B2: 3.60243  Sterimol/B3: 4.30812
  Sterimol/B4: 5.04165  Sterimol/L: 11.3066 
 
 Surface and Volume Properties
  Accessible surface: 405.722  Positive charged surface: 353.236  Negative charged surface: 52.4862  Volume: 221.5
  Hydrophobic surface: 376.916  Hydrophilic surface: 28.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03412163
PUBCHEM-ZINC05843552