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


ASINEX-ZINC04891808

 MMsINC code: MMs00396106
Type: Ionized
Formula: C15H24NO+
SMILES:   O(C)c1ccc(cc1)CC[NH2+]C1CCCCC1
InChI:   InChI=1/C15H23NO/c1-17-15-9-7-13(8-10-15)11-12-16-14-5-3-2-4-6-14/h7-10,14,16H,2-6,11-12H2,1H3/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)=38.8728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.363 g/mol  logS: -2.68398  SlogP: 2.13377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663426  Sterimol/B1: 2.46712  Sterimol/B2: 3.71678  Sterimol/B3: 4.17592
  Sterimol/B4: 4.85024  Sterimol/L: 16.9814 
 
 Surface and Volume Properties
  Accessible surface: 524.492  Positive charged surface: 414.027  Negative charged surface: 110.465  Volume: 265.625
  Hydrophobic surface: 489.732  Hydrophilic surface: 34.76
 
 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:


MMs00396105
ASINEX-ZINC04891808