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


ASINEX-ZINC02134510

 MMsINC code: MMs00264171
Type: Ionized
Formula: C14H20N3O+
SMILES:   O=C(NCCC)C([NH3+])Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C14H19N3O/c1-2-7-16-14(18)12(15)8-10-9-17-13-6-4-3-5-11(10)13/h3-6,9,12,17H,2,7-8,15H2,1H3,(H,16,18)/p+1/t12-/m0/s1

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)=27.5195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.334 g/mol  logS: -2.07833  SlogP: 0.84707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571847  Sterimol/B1: 2.34066  Sterimol/B2: 4.13373  Sterimol/B3: 4.26396
  Sterimol/B4: 4.59117  Sterimol/L: 16.7126 
 
 Surface and Volume Properties
  Accessible surface: 511.434  Positive charged surface: 361.728  Negative charged surface: 146.874  Volume: 258.5
  Hydrophobic surface: 356.581  Hydrophilic surface: 154.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00264170
ASINEX-ZINC02134510