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


PUBCHEM-ZINC05393671

 MMsINC code: MMs03256472
Type: Neutral
Formula: C22H30N2O2
SMILES:   O(C)c1cc(ccc1OC)CCN(C\C=C\c1ccc(N(C)C)cc1)C
InChI:   InChI=1/C22H30N2O2/c1-23(2)20-11-8-18(9-12-20)7-6-15-24(3)16-14-19-10-13-21(25-4)22(17-19)26-5/h6-13,17H,14-16H2,1-5H3/b7-6+

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)=117.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.494 g/mol  logS: -3.61969  SlogP: 3.95747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248313  Sterimol/B1: 3.24971  Sterimol/B2: 3.25828  Sterimol/B3: 3.52417
  Sterimol/B4: 6.21614  Sterimol/L: 22.9781 
 
 Surface and Volume Properties
  Accessible surface: 705.699  Positive charged surface: 571.203  Negative charged surface: 134.496  Volume: 382.625
  Hydrophobic surface: 671.961  Hydrophilic surface: 33.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03256473
PUBCHEM-ZINC05393671