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


ASINEX-ZINC00221439

 MMsINC code: MMs00093858
Type: Ionized
Formula: C15H24NO+
SMILES:   O1CCCC1C[NH2+]C(CCc1ccccc1)C
InChI:   InChI=1/C15H23NO/c1-13(16-12-15-8-5-11-17-15)9-10-14-6-3-2-4-7-14/h2-4,6-7,13,15-16H,5,8-12H2,1H3/p+1/t13-,15-/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)=38.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.363 g/mol  logS: -2.38646  SlogP: 1.75007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074558  Sterimol/B1: 2.35675  Sterimol/B2: 2.60072  Sterimol/B3: 4.54617
  Sterimol/B4: 6.42513  Sterimol/L: 16.4341 
 
 Surface and Volume Properties
  Accessible surface: 508.883  Positive charged surface: 380.461  Negative charged surface: 128.423  Volume: 266.375
  Hydrophobic surface: 469.956  Hydrophilic surface: 38.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00093857
ASINEX-ZINC00221439