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


KEYORGANICS-ZINC04106951

 MMsINC code: MMs02123682
Type: Ionized
Formula: C15H23N2O2+
SMILES:   O(CC[NH+]1CCN(CC1)C=O)c1ccc(cc1)CC
InChI:   InChI=1/C15H22N2O2/c1-2-14-3-5-15(6-4-14)19-12-11-16-7-9-17(13-18)10-8-16/h3-6,13H,2,7-12H2,1H3/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)=62.132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.361 g/mol  logS: -2.4096  SlogP: -0.01533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735324  Sterimol/B1: 3.29909  Sterimol/B2: 3.31747  Sterimol/B3: 4.26426
  Sterimol/B4: 4.64727  Sterimol/L: 17.1732 
 
 Surface and Volume Properties
  Accessible surface: 538.802  Positive charged surface: 417.518  Negative charged surface: 121.284  Volume: 278.75
  Hydrophobic surface: 431.538  Hydrophilic surface: 107.264
 
 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:


MMs02123681
KEYORGANICS-ZINC04106951