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


IFLAB-ZINC04339835

 MMsINC code: MMs02044054
Type: Neutral
Formula: C22H23ClN2O3
SMILES:   Clc1ccc(cc1)\C=C/1\Oc2c(ccc(O)c2CN2CCN(CC2)CC)C\1=O
InChI:   InChI=1/C22H23ClN2O3/c1-2-24-9-11-25(12-10-24)14-18-19(26)8-7-17-21(27)20(28-22(17)18)13-15-3-5-16(23)6-4-15/h3-8,13,26H,2,9-12,14H2,1H3/b20-13-

Download   format file 
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)=123.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.89 g/mol  logS: -5.16622  SlogP: 4.0657  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105552  Sterimol/B1: 2.42151  Sterimol/B2: 5.06931  Sterimol/B3: 5.43732
  Sterimol/B4: 8.26922  Sterimol/L: 15.9797 
 
 Surface and Volume Properties
  Accessible surface: 645.403  Positive charged surface: 398.249  Negative charged surface: 247.154  Volume: 372.125
  Hydrophobic surface: 533.799  Hydrophilic surface: 111.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02044055
IFLAB-ZINC04339835