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


ASINEX-ZINC04697490

 MMsINC code: MMs00360995
Type: Ionized
Formula: C10H17N2O+
SMILES:   OC(CNc1ccc(cc1)C)C[NH3+]
InChI:   InChI=1/C10H16N2O/c1-8-2-4-9(5-3-8)12-7-10(13)6-11/h2-5,10,12-13H,6-7,11H2,1H3/p+1/t10-/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)=39.1919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.259 g/mol  logS: -1.11969  SlogP: 0.00972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338737  Sterimol/B1: 2.55919  Sterimol/B2: 3.13891  Sterimol/B3: 3.34448
  Sterimol/B4: 4.24762  Sterimol/L: 14.4054 
 
 Surface and Volume Properties
  Accessible surface: 422.032  Positive charged surface: 315.813  Negative charged surface: 106.219  Volume: 194.25
  Hydrophobic surface: 296.954  Hydrophilic surface: 125.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00360994
ASINEX-ZINC04697490