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


APOLLO-ZINC02243428

 MMsINC code: MMs00051292
Type: Ionized
Formula: C10H23N2O2+
SMILES:   O(C(OCC)CN1CC[NH2+]CC1)CC
InChI:   InChI=1/C10H22N2O2/c1-3-13-10(14-4-2)9-12-7-5-11-6-8-12/h10-11H,3-9H2,1-2H3/p+1

Download   format file 
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)=53.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.306 g/mol  logS: -0.20025  SlogP: -0.7355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204907  Sterimol/B1: 2.46011  Sterimol/B2: 2.55068  Sterimol/B3: 4.71638
  Sterimol/B4: 8.17115  Sterimol/L: 11.9262 
 
 Surface and Volume Properties
  Accessible surface: 465.78  Positive charged surface: 416.843  Negative charged surface: 48.9372  Volume: 223.5
  Hydrophobic surface: 359.517  Hydrophilic surface: 106.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00051291
APOLLO-ZINC02243428