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


PUBCHEM-ZINC03622450

 MMsINC code: MMs03024687
Type: Neutral
Formula: C22H27NO2
SMILES:   O(C(=O)CC)C1CCCN(C)C1C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H27NO2/c1-3-20(24)25-19-15-10-16-23(2)22(19)21(17-11-6-4-7-12-17)18-13-8-5-9-14-18/h4-9,11-14,19,21-22H,3,10,15-16H2,1-2H3/t19-,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)=138.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.463 g/mol  logS: -4.12994  SlogP: 4.2345  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.408247  Sterimol/B1: 2.32982  Sterimol/B2: 4.39705  Sterimol/B3: 6.30764
  Sterimol/B4: 6.69699  Sterimol/L: 12.8146 
 
 Surface and Volume Properties
  Accessible surface: 555.186  Positive charged surface: 394.427  Negative charged surface: 160.759  Volume: 347
  Hydrophobic surface: 520.926  Hydrophilic surface: 34.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03024688
PUBCHEM-ZINC03622450