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


ASINEX-ZINC02510457

MMsINC code: MMs00274205

Type: Ionized
Formula: C10H17N2O+
SMILES:   O(CCC[NH2+]Cc1ncccc1)C
InChI:   InChI=1/C10H16N2O/c1-13-8-4-6-11-9-10-5-2-3-7-12-10/h2-3,5,7,11H,4,6,8-9H2,1H3/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)=21.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.259 g/mol  logS: -0.34018  SlogP: 0.4479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241984  Sterimol/B1: 2.63619  Sterimol/B2: 2.88412  Sterimol/B3: 3.74072
  Sterimol/B4: 4.11368  Sterimol/L: 15.4645 
 
 Surface and Volume Properties
  Accessible surface: 439.198  Positive charged surface: 367.772  Negative charged surface: 71.4266  Volume: 199.25
  Hydrophobic surface: 394.214  Hydrophilic surface: 44.984
 
 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:


MMs00274204
ASINEX-ZINC02510457