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


ENAMINE-ZINC03382011

 MMsINC code: MMs01407537
Type: Neutral
Formula: C19H22N2O5
SMILES:   O=C1N(CC(OCC(=O)Nc2ccccc2C)=O)C(=O)C2C1CCCC2
InChI:   InChI=1/C19H22N2O5/c1-12-6-2-5-9-15(12)20-16(22)11-26-17(23)10-21-18(24)13-7-3-4-8-14(13)19(21)25/h2,5-6,9,13-14H,3-4,7-8,10-11H2,1H3,(H,20,22)/t13-,14-/m1/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)=64.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.394 g/mol  logS: -3.85412  SlogP: 1.65192  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0321211  Sterimol/B1: 1.99127  Sterimol/B2: 3.65369  Sterimol/B3: 4.40102
  Sterimol/B4: 6.76956  Sterimol/L: 20.0273 
 
 Surface and Volume Properties
  Accessible surface: 630.434  Positive charged surface: 408.577  Negative charged surface: 221.857  Volume: 334.125
  Hydrophobic surface: 481.46  Hydrophilic surface: 148.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.