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


PUBCHEM-ZINC05127405

 MMsINC code: MMs03206176
Type: Ionized
Formula: C14H20N3O+
SMILES:   Oc1[nH]c2c(cccc2)c1\C=N\CCC[NH+](C)C
InChI:   InChI=1/C14H19N3O/c1-17(2)9-5-8-15-10-12-11-6-3-4-7-13(11)16-14(12)18/h3-4,6-7,10,16,18H,5,8-9H2,1-2H3/p+1/b15-10+

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)=25.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.334 g/mol  logS: -1.80024  SlogP: 0.827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020507  Sterimol/B1: 2.36873  Sterimol/B2: 3.35897  Sterimol/B3: 3.86554
  Sterimol/B4: 4.985  Sterimol/L: 17.489 
 
 Surface and Volume Properties
  Accessible surface: 520.722  Positive charged surface: 380.171  Negative charged surface: 135.305  Volume: 259.25
  Hydrophobic surface: 386.555  Hydrophilic surface: 134.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03206175
PUBCHEM-ZINC05127405