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


PUBCHEM-ZINC02021913

 MMsINC code: MMs02856969
Type: Neutral
Formula: C23H28N2O4
SMILES:   O1CCC(N2CCN(CC2)c2ccccc2OC)c2cc(ccc12)C(OCC)=O
InChI:   InChI=1/C23H28N2O4/c1-3-28-23(26)17-8-9-21-18(16-17)19(10-15-29-21)24-11-13-25(14-12-24)20-6-4-5-7-22(20)27-2/h4-9,16,19H,3,10-15H2,1-2H3/t19-/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)=174.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.487 g/mol  logS: -4.28723  SlogP: 3.6132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656919  Sterimol/B1: 2.70662  Sterimol/B2: 3.16343  Sterimol/B3: 4.70687
  Sterimol/B4: 10.0923  Sterimol/L: 18.2132 
 
 Surface and Volume Properties
  Accessible surface: 689.308  Positive charged surface: 522.259  Negative charged surface: 167.049  Volume: 392.625
  Hydrophobic surface: 602.662  Hydrophilic surface: 86.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs02856970
PUBCHEM-ZINC02021913