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


PUBCHEM-ZINC06026598

 MMsINC code: MMs03501499
Type: Ionized
Formula: C19H25N2O2+
SMILES:   O(CC)c1cc2c(cc1OCC)CC[NH2+]C2c1ncccc1C
InChI:   InChI=1/C19H24N2O2/c1-4-22-16-11-14-8-10-21-19(15(14)12-17(16)23-5-2)18-13(3)7-6-9-20-18/h6-7,9,11-12,19,21H,4-5,8,10H2,1-3H3/p+1/t19-/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)=73.9779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.421 g/mol  logS: -2.86319  SlogP: 2.49179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129916  Sterimol/B1: 4.31061  Sterimol/B2: 4.33585  Sterimol/B3: 5.6081
  Sterimol/B4: 7.16407  Sterimol/L: 14.8059 
 
 Surface and Volume Properties
  Accessible surface: 599.175  Positive charged surface: 463.503  Negative charged surface: 135.671  Volume: 327.875
  Hydrophobic surface: 509.448  Hydrophilic surface: 89.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs03501498
PUBCHEM-ZINC06026598