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


CHEMBRIDGE-ZINC04989422

 MMsINC code: MMs00821622
Type: Ionized
Formula: C17H28NO+
SMILES:   O(C)c1ccc(cc1)CC[NH2+]C1CCCCCCC1
InChI:   InChI=1/C17H27NO/c1-19-17-11-9-15(10-12-17)13-14-18-16-7-5-3-2-4-6-8-16/h9-12,16,18H,2-8,13-14H2,1H3/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)=55.6672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.417 g/mol  logS: -3.71442  SlogP: 2.91397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775706  Sterimol/B1: 2.91339  Sterimol/B2: 3.56819  Sterimol/B3: 3.91038
  Sterimol/B4: 5.41252  Sterimol/L: 17.1479 
 
 Surface and Volume Properties
  Accessible surface: 552.409  Positive charged surface: 440.386  Negative charged surface: 112.023  Volume: 296.75
  Hydrophobic surface: 519.319  Hydrophilic surface: 33.09
 
 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:


MMs00821621
CHEMBRIDGE-ZINC04989422