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


PUBCHEM-ZINC03688240

 MMsINC code: MMs03042596
Type: Neutral
Formula: C22H28N2O2
SMILES:   O(C)c1c(cccc1OC)-c1[nH]c2c(c1CCCCN)c(cc(c2)C)C
InChI:   InChI=1/C22H28N2O2/c1-14-12-15(2)20-16(8-5-6-11-23)21(24-18(20)13-14)17-9-7-10-19(25-3)22(17)26-4/h7,9-10,12-13,24H,5-6,8,11,23H2,1-4H3

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)=88.9493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.478 g/mol  logS: -5.24849  SlogP: 4.75031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152459  Sterimol/B1: 2.95435  Sterimol/B2: 4.23239  Sterimol/B3: 5.0602
  Sterimol/B4: 9.83415  Sterimol/L: 16.0258 
 
 Surface and Volume Properties
  Accessible surface: 653.331  Positive charged surface: 495.971  Negative charged surface: 153.634  Volume: 369
  Hydrophobic surface: 558.484  Hydrophilic surface: 94.847
 
 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


MMs03042597
PUBCHEM-ZINC03688240