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


NCID-ZINC01607358

 MMsINC code: MMs02259167
Type: Ionized
Formula: C18H21N2O2+
SMILES:   O(C)c1cc(ccc1O)Cc1[nH]c2c(cccc2)c1CC[NH3+]
InChI:   InChI=1/C18H20N2O2/c1-22-18-11-12(6-7-17(18)21)10-16-14(8-9-19)13-4-2-3-5-15(13)20-16/h2-7,11,20-21H,8-10,19H2,1H3/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)=51.7318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.378 g/mol  logS: -3.02106  SlogP: 2.25724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131347  Sterimol/B1: 2.13856  Sterimol/B2: 5.73626  Sterimol/B3: 6.07781
  Sterimol/B4: 6.19294  Sterimol/L: 14.7671 
 
 Surface and Volume Properties
  Accessible surface: 569.636  Positive charged surface: 412.852  Negative charged surface: 152.344  Volume: 304.625
  Hydrophobic surface: 423.473  Hydrophilic surface: 146.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02259166
NCID-ZINC01607358