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


ENAMINE-ZINC05959219

 MMsINC code: MMs01648763
Type: Neutral
Formula: C23H32N2O4
SMILES:   O1CCN(CC1)C(CNCC(O)COc1ccc(cc1)C)c1ccc(OC)cc1
InChI:   InChI=1/C23H32N2O4/c1-18-3-7-22(8-4-18)29-17-20(26)15-24-16-23(25-11-13-28-14-12-25)19-5-9-21(27-2)10-6-19/h3-10,20,23-24,26H,11-17H2,1-2H3/t20-,23-/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)=157.164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.519 g/mol  logS: -3.48123  SlogP: 2.50192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571504  Sterimol/B1: 4.07931  Sterimol/B2: 4.26195  Sterimol/B3: 4.82971
  Sterimol/B4: 7.19862  Sterimol/L: 21.4209 
 
 Surface and Volume Properties
  Accessible surface: 730.997  Positive charged surface: 549.883  Negative charged surface: 181.114  Volume: 404.5
  Hydrophobic surface: 648.551  Hydrophilic surface: 82.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs01648764
ENAMINE-ZINC05959219