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


CHEMBRIDGE-ZINC04977989

 MMsINC code: MMs00816828
Type: Ionized
Formula: C18H24N3O+
SMILES:   O(CC)c1ccccc1C[NH+]1CCN(CC1)c1ncccc1
InChI:   InChI=1/C18H23N3O/c1-2-22-17-8-4-3-7-16(17)15-20-11-13-21(14-12-20)18-9-5-6-10-19-18/h3-10H,2,11-15H2,1H3/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)=78.3937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.41 g/mol  logS: -2.53324  SlogP: 1.6518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104964  Sterimol/B1: 2.49574  Sterimol/B2: 2.56395  Sterimol/B3: 4.66012
  Sterimol/B4: 8.30805  Sterimol/L: 16.1818 
 
 Surface and Volume Properties
  Accessible surface: 571.409  Positive charged surface: 430.567  Negative charged surface: 140.842  Volume: 316.875
  Hydrophobic surface: 506.328  Hydrophilic surface: 65.081
 
 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:


MMs00816827
CHEMBRIDGE-ZINC04977989