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


IBS-ZINC02139906

 MMsINC code: MMs01794685
Type: Neutral
Formula: C21H25NO4
SMILES:   O1c2c(OC1)cc1c(C(N(CC1)C)CC(O)Cc1ccccc1)c2OC
InChI:   InChI=1/C21H25NO4/c1-22-9-8-15-11-18-20(26-13-25-18)21(24-2)19(15)17(22)12-16(23)10-14-6-4-3-5-7-14/h3-7,11,16-17,23H,8-10,12-13H2,1-2H3/t16-,17+/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)=127.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.434 g/mol  logS: -3.27428  SlogP: 3.04204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.316356  Sterimol/B1: 2.267  Sterimol/B2: 4.74578  Sterimol/B3: 5.15404
  Sterimol/B4: 10.6622  Sterimol/L: 12.4882 
 
 Surface and Volume Properties
  Accessible surface: 589.768  Positive charged surface: 436.166  Negative charged surface: 153.602  Volume: 348.625
  Hydrophobic surface: 521.557  Hydrophilic surface: 68.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01794686
IBS-ZINC02139906