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


PUBCHEM-ZINC02001203

 MMsINC code: MMs02843464
Type: Ionized
Formula: C14H19N2O+
SMILES:   O(C)c1cc2c([nH]cc2C2CC[NH2+]CC2)cc1
InChI:   InChI=1/C14H18N2O/c1-17-11-2-3-14-12(8-11)13(9-16-14)10-4-6-15-7-5-10/h2-3,8-10,15-16H,4-7H2,1H3/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)=27.6244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.319 g/mol  logS: -1.92968  SlogP: 1.6173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820444  Sterimol/B1: 2.54043  Sterimol/B2: 3.64222  Sterimol/B3: 3.64751
  Sterimol/B4: 7.01992  Sterimol/L: 13.5336 
 
 Surface and Volume Properties
  Accessible surface: 472.583  Positive charged surface: 377.001  Negative charged surface: 91.2903  Volume: 243.875
  Hydrophobic surface: 365.508  Hydrophilic surface: 107.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02843463
PUBCHEM-ZINC02001203