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


CHEMBRIDGE-ZINC02844585

 MMsINC code: MMs00725299
Type: Ionized
Formula: C17H26NO2+
SMILES:   O(CC[NH2+]C1CCCC1)c1ccc(cc1)CCC(=O)C
InChI:   InChI=1/C17H25NO2/c1-14(19)6-7-15-8-10-17(11-9-15)20-13-12-18-16-4-2-3-5-16/h8-11,16,18H,2-7,12-13H2,1H3/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)=43.0409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.4 g/mol  logS: -2.38939  SlogP: 2.09297  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0400585  Sterimol/B1: 2.75258  Sterimol/B2: 3.81847  Sterimol/B3: 3.8913
  Sterimol/B4: 4.14703  Sterimol/L: 19.4107 
 
 Surface and Volume Properties
  Accessible surface: 587.435  Positive charged surface: 427.249  Negative charged surface: 160.185  Volume: 302.75
  Hydrophobic surface: 530.058  Hydrophilic surface: 57.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00725298
CHEMBRIDGE-ZINC02844585