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


PUBCHEM-ZINC03740612

 MMsINC code: MMs03066402
Type: Neutral
Formula: C22H26N2O2
SMILES:   O1c2cc(ccc2OC1)-c1[nH]c2c(cccc2C(C)C)c1CCCCN
InChI:   InChI=1/C22H26N2O2/c1-14(2)16-7-5-8-18-17(6-3-4-11-23)21(24-22(16)18)15-9-10-19-20(12-15)26-13-25-19/h5,7-10,12,14,24H,3-4,6,11,13,23H2,1-2H3

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)=67.6259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.462 g/mol  logS: -5.3459  SlogP: 4.96837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998277  Sterimol/B1: 2.23959  Sterimol/B2: 5.69009  Sterimol/B3: 6.57412
  Sterimol/B4: 6.68652  Sterimol/L: 14.7475 
 
 Surface and Volume Properties
  Accessible surface: 644.916  Positive charged surface: 454.363  Negative charged surface: 185.433  Volume: 358.125
  Hydrophobic surface: 468.99  Hydrophilic surface: 175.926
 
 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


MMs03066403
PUBCHEM-ZINC03740612