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


NCID-ZINC01629482

 MMsINC code: MMs02274998
Type: Neutral
Formula: C20H25NO4
SMILES:   O(C)c1cc(ccc1O)CC1N(CCc2c1cc(OC)c(OC)c2)C
InChI:   InChI=1/C20H25NO4/c1-21-8-7-14-11-19(24-3)20(25-4)12-15(14)16(21)9-13-5-6-17(22)18(10-13)23-2/h5-6,10-12,16,22H,7-9H2,1-4H3/t16-/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)=137.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.423 g/mol  logS: -3.05876  SlogP: 3.28514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.406428  Sterimol/B1: 3.56022  Sterimol/B2: 4.18004  Sterimol/B3: 5.43084
  Sterimol/B4: 7.464  Sterimol/L: 12.6089 
 
 Surface and Volume Properties
  Accessible surface: 561.952  Positive charged surface: 451.146  Negative charged surface: 110.805  Volume: 338.125
  Hydrophobic surface: 486.73  Hydrophilic surface: 75.222
 
 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


MMs02274999
NCID-ZINC01629482