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


CHEMBRIDGE-ZINC04988842

 MMsINC code: MMs00820931
Type: Ionized
Formula: C17H22NO+
SMILES:   O(C)c1c2c(cccc2)c(cc1)C[NH+]1CCCCC1
InChI:   InChI=1/C17H21NO/c1-19-17-10-9-14(13-18-11-5-2-6-12-18)15-7-3-4-8-16(15)17/h3-4,7-10H,2,5-6,11-13H2,1H3/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)=52.5066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.369 g/mol  logS: -3.91435  SlogP: 2.6836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111028  Sterimol/B1: 2.27595  Sterimol/B2: 3.26528  Sterimol/B3: 4.11507
  Sterimol/B4: 7.56595  Sterimol/L: 14.3149 
 
 Surface and Volume Properties
  Accessible surface: 505.054  Positive charged surface: 384.374  Negative charged surface: 111.176  Volume: 276.125
  Hydrophobic surface: 486.116  Hydrophilic surface: 18.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00820930
CHEMBRIDGE-ZINC04988842