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


CHEMBRIDGE-ZINC03684072

 MMsINC code: MMs00754523
Type: Ionized
Formula: C20H27N2+
SMILES:   [NH+]1(CCN(CC1)CC(c1ccccc1)c1ccccc1)CC
InChI:   InChI=1/C20H26N2/c1-2-21-13-15-22(16-14-21)17-20(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20H,2,13-17H2,1H3/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)=93.9087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.45 g/mol  logS: -3.30981  SlogP: 2.0389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125563  Sterimol/B1: 3.52524  Sterimol/B2: 3.93456  Sterimol/B3: 3.96845
  Sterimol/B4: 7.35238  Sterimol/L: 16.3695 
 
 Surface and Volume Properties
  Accessible surface: 590.645  Positive charged surface: 425.682  Negative charged surface: 164.963  Volume: 330.25
  Hydrophobic surface: 542.986  Hydrophilic surface: 47.659
 
 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:


MMs00754521
CHEMBRIDGE-ZINC03684072