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


PUBCHEM-ZINC06904514

 MMsINC code: MMs03895245
Type: Ionized
Formula: C10H20N2+2
SMILES:   [NH2+]1CCCCC1C1[NH2+]CC=CC1
InChI:   InChI=1/C10H18N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1,3,9-12H,2,4-8H2/p+2/t9-,10-/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)=46.0732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.284 g/mol  logS: -0.36637  SlogP: -1.0058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142276  Sterimol/B1: 2.42215  Sterimol/B2: 2.6009  Sterimol/B3: 3.72618
  Sterimol/B4: 4.38604  Sterimol/L: 12.2164 
 
 Surface and Volume Properties
  Accessible surface: 387.128  Positive charged surface: 330.774  Negative charged surface: 56.3535  Volume: 192.625
  Hydrophobic surface: 294.738  Hydrophilic surface: 92.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs03895244
PUBCHEM-ZINC06904514