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


ENAMINE-ZINC03247041

 MMsINC code: MMs01328399
Type: Ionized
Formula: C15H25N2O3+
SMILES:   O(CC[NH+]1CCN(CC1)C)c1c(OC)cccc1OC
InChI:   InChI=1/C15H24N2O3/c1-16-7-9-17(10-8-16)11-12-20-15-13(18-2)5-4-6-14(15)19-3/h4-6H,7-12H2,1-3H3/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)=94.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.376 g/mol  logS: -1.45625  SlogP: -0.0871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14681  Sterimol/B1: 2.91893  Sterimol/B2: 3.95268  Sterimol/B3: 4.97526
  Sterimol/B4: 5.82815  Sterimol/L: 14.3315 
 
 Surface and Volume Properties
  Accessible surface: 509.745  Positive charged surface: 453.073  Negative charged surface: 56.6728  Volume: 292.875
  Hydrophobic surface: 477.949  Hydrophilic surface: 31.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs01328397
ENAMINE-ZINC03247041