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


PUBCHEM-ZINC02187363

 MMsINC code: MMs02883343
Type: Ionized
Formula: C14H20N3O+
SMILES:   O(C)c1cc(N2CC[NH+](CC2)CCC#N)ccc1
InChI:   InChI=1/C14H19N3O/c1-18-14-5-2-4-13(12-14)17-10-8-16(9-11-17)7-3-6-15/h2,4-5,12H,3,7-11H2,1H3/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)=87.3523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.334 g/mol  logS: -1.6443  SlogP: 0.313784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587111  Sterimol/B1: 2.55653  Sterimol/B2: 2.76251  Sterimol/B3: 4.15394
  Sterimol/B4: 6.37688  Sterimol/L: 16.4019 
 
 Surface and Volume Properties
  Accessible surface: 510.029  Positive charged surface: 394.205  Negative charged surface: 115.824  Volume: 263.25
  Hydrophobic surface: 386.334  Hydrophilic surface: 123.695
 
 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:


MMs02883342
PUBCHEM-ZINC02187363