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


CHEMBRIDGE-ZINC04981176

 MMsINC code: MMs00818509
Type: Neutral
Formula: C21H28N2O2
SMILES:   O(C)c1cc(ccc1OC)CC(N1CCN(CC1)c1ccccc1)C
InChI:   InChI=1/C21H28N2O2/c1-17(15-18-9-10-20(24-2)21(16-18)25-3)22-11-13-23(14-12-22)19-7-5-4-6-8-19/h4-10,16-17H,11-15H2,1-3H3/t17-/m1/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)=177.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.467 g/mol  logS: -3.61636  SlogP: 3.45697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423535  Sterimol/B1: 2.59435  Sterimol/B2: 3.55992  Sterimol/B3: 4.44426
  Sterimol/B4: 5.88642  Sterimol/L: 19.9809 
 
 Surface and Volume Properties
  Accessible surface: 627.619  Positive charged surface: 468.224  Negative charged surface: 159.395  Volume: 354.625
  Hydrophobic surface: 582.094  Hydrophilic surface: 45.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00818510
CHEMBRIDGE-ZINC04981176