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


PUBCHEM-ZINC03690124

 MMsINC code: MMs03043423
Type: Neutral
Formula: C21H26N2O2
SMILES:   O(C)c1cc(c2[nH]c(-c3cc(OC)ccc3)c(c2c1)CCCCN)C
InChI:   InChI=1/C21H26N2O2/c1-14-11-17(25-3)13-19-18(9-4-5-10-22)21(23-20(14)19)15-7-6-8-16(12-15)24-2/h6-8,11-13,23H,4-5,9-10,22H2,1-3H3

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)=73.0093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.451 g/mol  logS: -4.46112  SlogP: 4.44189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798994  Sterimol/B1: 2.06867  Sterimol/B2: 2.77708  Sterimol/B3: 4.65979
  Sterimol/B4: 11.056  Sterimol/L: 16.6427 
 
 Surface and Volume Properties
  Accessible surface: 642.335  Positive charged surface: 483.471  Negative charged surface: 153.988  Volume: 352.875
  Hydrophobic surface: 538.787  Hydrophilic surface: 103.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03043424
PUBCHEM-ZINC03690124