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


PUBCHEM-ZINC03739612

 MMsINC code: MMs03065891
Type: Neutral
Formula: C21H26N2O2
SMILES:   O(C)c1cccc(OC)c1-c1[nH]c2c(cc(cc2)C)c1CCCCN
InChI:   InChI=1/C21H26N2O2/c1-14-10-11-17-16(13-14)15(7-4-5-12-22)21(23-17)20-18(24-2)8-6-9-19(20)25-3/h6,8-11,13,23H,4-5,7,12,22H2,1-3H3

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)=78.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.451 g/mol  logS: -4.77457  SlogP: 4.44189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287302  Sterimol/B1: 4.53756  Sterimol/B2: 5.58415  Sterimol/B3: 5.95954
  Sterimol/B4: 7.45053  Sterimol/L: 14.9091 
 
 Surface and Volume Properties
  Accessible surface: 636.363  Positive charged surface: 479.357  Negative charged surface: 152.509  Volume: 353.125
  Hydrophobic surface: 542.514  Hydrophilic surface: 93.849
 
 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


MMs03065892
PUBCHEM-ZINC03739612