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


CHEMBRIDGE-ZINC04832170

 MMsINC code: MMs00794903
Type: Ionized
Formula: C17H24N2O+2
SMILES:   O(CC[NH2+]CCC[NH3+])c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C17H22N2O/c18-11-4-12-19-13-14-20-17-9-7-16(8-10-17)15-5-2-1-3-6-15/h1-3,5-10,19H,4,11-14,18H2/p+2

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)=66.7595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.392 g/mol  logS: -3.47293  SlogP: 0.9278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419963  Sterimol/B1: 3.27826  Sterimol/B2: 3.58788  Sterimol/B3: 3.90069
  Sterimol/B4: 5.55444  Sterimol/L: 19.4716 
 
 Surface and Volume Properties
  Accessible surface: 593.082  Positive charged surface: 445.091  Negative charged surface: 143.512  Volume: 299.375
  Hydrophobic surface: 477.21  Hydrophilic surface: 115.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs00794902
CHEMBRIDGE-ZINC04832170