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


PUBCHEM-ZINC03603562

 MMsINC code: MMs03019703
Type: Neutral
Formula: C22H30N2O
SMILES:   OC(C(Cc1ccccc1)CN1CCN(CC1)C)(C)c1ccccc1
InChI:   InChI=1/C22H30N2O/c1-22(25,20-11-7-4-8-12-20)21(17-19-9-5-3-6-10-19)18-24-15-13-23(2)14-16-24/h3-12,21,25H,13-18H2,1-2H3/t21-,22+/m0/s1

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)=151.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.495 g/mol  logS: -3.33343  SlogP: 3.31187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193389  Sterimol/B1: 3.37681  Sterimol/B2: 4.30572  Sterimol/B3: 4.43122
  Sterimol/B4: 5.64748  Sterimol/L: 15.4125 
 
 Surface and Volume Properties
  Accessible surface: 557.185  Positive charged surface: 419.934  Negative charged surface: 137.251  Volume: 357.875
  Hydrophobic surface: 519.605  Hydrophilic surface: 37.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03019704
PUBCHEM-ZINC03603562