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


PUBCHEM-ZINC00215712

 MMsINC code: MMs02640675
Type: Ionized
Formula: C13H22N3O2+
SMILES:   O=[N+]([O-])c1ccc(cc1)C[NH+](CCN(C)C)CC
InChI:   InChI=1/C13H21N3O2/c1-4-15(10-9-14(2)3)11-12-5-7-13(8-6-12)16(17)18/h5-8H,4,9-11H2,1-3H3/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)=63.5261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.338 g/mol  logS: -2.24727  SlogP: 0.8276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142913  Sterimol/B1: 2.41768  Sterimol/B2: 3.22151  Sterimol/B3: 4.27736
  Sterimol/B4: 8.48015  Sterimol/L: 13.9945 
 
 Surface and Volume Properties
  Accessible surface: 514.07  Positive charged surface: 356.006  Negative charged surface: 158.064  Volume: 265.125
  Hydrophobic surface: 394.556  Hydrophilic surface: 119.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02640674
PUBCHEM-ZINC00215712