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


NCID-ZINC01662278

 MMsINC code: MMs02299092
Type: Ionized
Formula: C9H23N2+
SMILES:   [NH2+](C(C(CC)CN)CCC)C
InChI:   InChI=1/C9H22N2/c1-4-6-9(11-3)8(5-2)7-10/h8-9,11H,4-7,10H2,1-3H3/p+1/t8-,9-/m0/s1

Download   format file 
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)=13.4648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.297 g/mol  logS: -0.98741  SlogP: 0.3332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146129  Sterimol/B1: 3.14612  Sterimol/B2: 3.21697  Sterimol/B3: 4.08628
  Sterimol/B4: 5.59552  Sterimol/L: 12.3549 
 
 Surface and Volume Properties
  Accessible surface: 409.116  Positive charged surface: 353.999  Negative charged surface: 55.1164  Volume: 198
  Hydrophobic surface: 266.532  Hydrophilic surface: 142.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02299090
NCID-ZINC01662278