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


ENAMINE-ZINC03444879

 MMsINC code: MMs01446666
Type: Neutral
Formula: C19H24N3O3+
SMILES:   o1cccc1C([NH+]1CCCC1)CNC(=O)CNC(=O)c1ccccc1
InChI:   InChI=1/C19H23N3O3/c23-18(14-21-19(24)15-7-2-1-3-8-15)20-13-16(17-9-6-12-25-17)22-10-4-5-11-22/h1-3,6-9,12,16H,4-5,10-11,13-14H2,(H,20,23)(H,21,24)/p+1/t16-/m0/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)=52.2656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.419 g/mol  logS: -3.64893  SlogP: 0.6411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682094  Sterimol/B1: 2.47243  Sterimol/B2: 3.75551  Sterimol/B3: 4.70543
  Sterimol/B4: 7.36104  Sterimol/L: 17.3834 
 
 Surface and Volume Properties
  Accessible surface: 632.607  Positive charged surface: 416.996  Negative charged surface: 215.611  Volume: 343.5
  Hydrophobic surface: 520.521  Hydrophilic surface: 112.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   

Ions/Tautomers related molecules


MMs01446667
ENAMINE-ZINC03444879