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


ENAMINE-ZINC05704783

 MMsINC code: MMs01636863
Type: Neutral
Formula: C22H28N2O4
SMILES:   o1cccc1C(N1CCCC1)CNC(=O)CCC(=O)c1ccc(OCC)cc1
InChI:   InChI=1/C22H28N2O4/c1-2-27-18-9-7-17(8-10-18)20(25)11-12-22(26)23-16-19(21-6-5-15-28-21)24-13-3-4-14-24/h5-10,15,19H,2-4,11-14,16H2,1H3,(H,23,26)/t19-/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)=83.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.476 g/mol  logS: -3.97353  SlogP: 3.69  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282333  Sterimol/B1: 2.95041  Sterimol/B2: 4.13965  Sterimol/B3: 4.48744
  Sterimol/B4: 6.46399  Sterimol/L: 21.209 
 
 Surface and Volume Properties
  Accessible surface: 719.687  Positive charged surface: 476.965  Negative charged surface: 242.722  Volume: 384.125
  Hydrophobic surface: 607.383  Hydrophilic surface: 112.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01636864
ENAMINE-ZINC05704783