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


ENAMINE-ZINC05443021

 MMsINC code: MMs01612869
Type: Neutral
Formula: C21H24N2O3
SMILES:   O=C1N(CCC(=O)NC2CCCc3c2cccc3)C(=O)C2C1CC=CC2
InChI:   InChI=1/C21H24N2O3/c24-19(22-18-11-5-7-14-6-1-2-8-15(14)18)12-13-23-20(25)16-9-3-4-10-17(16)21(23)26/h1-4,6,8,16-18H,5,7,9-13H2,(H,22,24)/t16-,17-,18-/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)=35.874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.434 g/mol  logS: -2.84798  SlogP: 2.61697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399048  Sterimol/B1: 2.48388  Sterimol/B2: 3.39967  Sterimol/B3: 3.55609
  Sterimol/B4: 7.4265  Sterimol/L: 18.2847 
 
 Surface and Volume Properties
  Accessible surface: 616.329  Positive charged surface: 399.148  Negative charged surface: 217.181  Volume: 341.75
  Hydrophobic surface: 478.686  Hydrophilic surface: 137.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.