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


FDA-ZINC01530767

 MMsINC code: MMs01725551
Type: Neutral
Formula: C22H29NO2
SMILES:   O(C(Cc1ccccc1)(C(CN(C)C)C)c1ccccc1)C(=O)CC
InChI:   InChI=1/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,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)=141.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.479 g/mol  logS: -4.10654  SlogP: 4.58697  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.24063  Sterimol/B1: 2.30022  Sterimol/B2: 3.0381  Sterimol/B3: 5.01396
  Sterimol/B4: 9.75343  Sterimol/L: 13.6147 
 
 Surface and Volume Properties
  Accessible surface: 581.211  Positive charged surface: 407.756  Negative charged surface: 173.454  Volume: 360.125
  Hydrophobic surface: 536.477  Hydrophilic surface: 44.734
 
 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


MMs01725552
FDA-ZINC01530767