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


ASINEX-ZINC04910456

 MMsINC code: MMs00403533
Type: Ionized
Formula: C10H21N2O+
SMILES:   O=C(NC1CC[NH2+]CC1)C(C)(C)C
InChI:   InChI=1/C10H20N2O/c1-10(2,3)9(13)12-8-4-6-11-7-5-8/h8,11H,4-7H2,1-3H3,(H,12,13)/p+1

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)=8.84163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.291 g/mol  logS: -0.67071  SlogP: -0.1255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113324  Sterimol/B1: 2.54407  Sterimol/B2: 2.89532  Sterimol/B3: 4.41758
  Sterimol/B4: 4.52725  Sterimol/L: 12.4743 
 
 Surface and Volume Properties
  Accessible surface: 418.949  Positive charged surface: 343.853  Negative charged surface: 75.0957  Volume: 206.5
  Hydrophobic surface: 289.779  Hydrophilic surface: 129.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00403532
ASINEX-ZINC04910456