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


PUBCHEM-ZINC02019511

 MMsINC code: MMs02855140
Type: Ionized
Formula: C15H19N2O+
SMILES:   OC(C([NH2+]Cc1ccncc1)C)c1ccccc1
InChI:   InChI=1/C15H18N2O/c1-12(15(18)14-5-3-2-4-6-14)17-11-13-7-9-16-10-8-13/h2-10,12,15,17-18H,11H2,1H3/p+1/t12-,15+/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)=51.1374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.33 g/mol  logS: -1.73542  SlogP: 1.629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182664  Sterimol/B1: 2.09414  Sterimol/B2: 3.07211  Sterimol/B3: 4.21113
  Sterimol/B4: 8.30069  Sterimol/L: 12.528 
 
 Surface and Volume Properties
  Accessible surface: 500.264  Positive charged surface: 347.817  Negative charged surface: 152.447  Volume: 258.375
  Hydrophobic surface: 423.374  Hydrophilic surface: 76.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02855139
PUBCHEM-ZINC02019511