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


PUBCHEM-ZINC01853773

 MMsINC code: MMs02827246
Type: Neutral
Formula: C20H25NO3
SMILES:   O(C(=O)c1ccccc1)CC(N(CC)CC)C(O)c1ccccc1
InChI:   InChI=1/C20H25NO3/c1-3-21(4-2)18(19(22)16-11-7-5-8-12-16)15-24-20(23)17-13-9-6-10-14-17/h5-14,18-19,22H,3-4,15H2,1-2H3/t18-,19+/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)=128.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.424 g/mol  logS: -3.88428  SlogP: 3.3829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12816  Sterimol/B1: 2.39651  Sterimol/B2: 3.38192  Sterimol/B3: 5.01341
  Sterimol/B4: 6.95867  Sterimol/L: 16.8095 
 
 Surface and Volume Properties
  Accessible surface: 579.927  Positive charged surface: 342.665  Negative charged surface: 237.261  Volume: 336
  Hydrophobic surface: 470.892  Hydrophilic surface: 109.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02827247
PUBCHEM-ZINC01853773