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


PUBCHEM-ZINC01394468

 MMsINC code: MMs02800837
Type: Ionized
Formula: C10H17N2O+
SMILES:   OC(CC[NH+](C)C)c1cccnc1
InChI:   InChI=1/C10H16N2O/c1-12(2)7-5-10(13)9-4-3-6-11-8-9/h3-4,6,8,10,13H,5,7H2,1-2H3/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)=27.6618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.259 g/mol  logS: 0.02697  SlogP: -0.2549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939145  Sterimol/B1: 2.04883  Sterimol/B2: 2.65586  Sterimol/B3: 4.11017
  Sterimol/B4: 5.01812  Sterimol/L: 13.3806 
 
 Surface and Volume Properties
  Accessible surface: 416.761  Positive charged surface: 347.402  Negative charged surface: 69.3587  Volume: 200
  Hydrophobic surface: 302.386  Hydrophilic surface: 114.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02800836
PUBCHEM-ZINC01394468