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


CHEMBRIDGE-ZINC02823620

 MMsINC code: MMs00720089
Type: Ionized
Formula: C20H34NO2+
SMILES:   O1C(C[NH+](CC1C)CCCCOc1cc(ccc1C(C)C)C)C
InChI:   InChI=1/C20H33NO2/c1-15(2)19-9-8-16(3)12-20(19)22-11-7-6-10-21-13-17(4)23-18(5)14-21/h8-9,12,15,17-18H,6-7,10-11,13-14H2,1-5H3/p+1/t17-,18-/m1/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)=78.9026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.497 g/mol  logS: -4.32303  SlogP: 2.96952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606588  Sterimol/B1: 1.99632  Sterimol/B2: 3.68371  Sterimol/B3: 4.854
  Sterimol/B4: 9.10435  Sterimol/L: 17.303 
 
 Surface and Volume Properties
  Accessible surface: 674.97  Positive charged surface: 520.313  Negative charged surface: 154.657  Volume: 360.625
  Hydrophobic surface: 570.565  Hydrophilic surface: 104.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00720088
CHEMBRIDGE-ZINC02823620