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


ENAMINE-ZINC06784373

 MMsINC code: MMs01695546
Type: Neutral
Formula: C22H22N2O5
SMILES:   O1c2cc(ccc2OC1)CNC(=O)C(N1C(=O)c2c(cccc2)C1=O)CC(C)C
InChI:   InChI=1/C22H22N2O5/c1-13(2)9-17(24-21(26)15-5-3-4-6-16(15)22(24)27)20(25)23-11-14-7-8-18-19(10-14)29-12-28-18/h3-8,10,13,17H,9,11-12H2,1-2H3,(H,23,25)/t17-/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)=75.6551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.427 g/mol  logS: -5.38972  SlogP: 3.0088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086913  Sterimol/B1: 2.77035  Sterimol/B2: 2.99778  Sterimol/B3: 5.42476
  Sterimol/B4: 7.16882  Sterimol/L: 19.1955 
 
 Surface and Volume Properties
  Accessible surface: 665.682  Positive charged surface: 407.263  Negative charged surface: 258.419  Volume: 369.5
  Hydrophobic surface: 478.055  Hydrophilic surface: 187.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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: no related molecules available.