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


ENAMINE-ZINC03330250

 MMsINC code: MMs01376208
Type: Ionized
Formula: C22H25N2O2+
SMILES:   o1cccc1C([NH+]1CCCCC1)CNC(=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C22H24N2O2/c25-22(19-11-10-17-7-2-3-8-18(17)15-19)23-16-20(21-9-6-14-26-21)24-12-4-1-5-13-24/h2-3,6-11,14-15,20H,1,4-5,12-13,16H2,(H,23,25)/p+1/t20-/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)=40.0038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.454 g/mol  logS: -5.55601  SlogP: 3.0682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692305  Sterimol/B1: 3.89824  Sterimol/B2: 4.21996  Sterimol/B3: 4.8674
  Sterimol/B4: 5.73735  Sterimol/L: 17.4546 
 
 Surface and Volume Properties
  Accessible surface: 622.335  Positive charged surface: 399.403  Negative charged surface: 212.448  Volume: 358.625
  Hydrophobic surface: 586.021  Hydrophilic surface: 36.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:  
   
Parent related molecule:


MMs01376207
ENAMINE-ZINC03330250