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


SPECS-ZINC04128102

 MMsINC code: MMs03937565
Type: Ionized
Formula: C10H18N3O2+
SMILES:   O=C1N(CCC1)CC(=O)N1CC[NH2+]CC1
InChI:   InChI=1/C10H17N3O2/c14-9-2-1-5-13(9)8-10(15)12-6-3-11-4-7-12/h11H,1-8H2/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)=48.0015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.273 g/mol  logS: 0.15238  SlogP: -1.9856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938324  Sterimol/B1: 2.79489  Sterimol/B2: 3.7259  Sterimol/B3: 3.72729
  Sterimol/B4: 4.74761  Sterimol/L: 13.0334 
 
 Surface and Volume Properties
  Accessible surface: 434.232  Positive charged surface: 362.037  Negative charged surface: 72.1951  Volume: 211.375
  Hydrophobic surface: 301.587  Hydrophilic surface: 132.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03937564
SPECS-ZINC04128102