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


PUBCHEM-ZINC05985228

 MMsINC code: MMs03477619
Type: Ionized
Formula: C16H19N2O+
SMILES:   Oc1cc2c(cc1)C([NH2+]CC2)c1ncc(cc1)CC
InChI:   InChI=1/C16H18N2O/c1-2-11-3-6-15(18-10-11)16-14-5-4-13(19)9-12(14)7-8-17-16/h3-6,9-10,16-17,19H,2,7-8H2,1H3/p+1/t16-/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)=46.8121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.341 g/mol  logS: -2.26128  SlogP: 1.65394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130347  Sterimol/B1: 2.40997  Sterimol/B2: 4.21943  Sterimol/B3: 5.12962
  Sterimol/B4: 6.17148  Sterimol/L: 13.5268 
 
 Surface and Volume Properties
  Accessible surface: 498.009  Positive charged surface: 358.08  Negative charged surface: 139.93  Volume: 262.375
  Hydrophobic surface: 389.307  Hydrophilic surface: 108.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03477618
PUBCHEM-ZINC05985228