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


CHEMBRIDGE-ZINC01193643

 MMsINC code: MMs00685171
Type: Neutral
Formula: C22H30N2O2
SMILES:   Oc1cc(cc(C)c1CN1CCN(CC1)Cc1c(cc(cc1O)C)C)C
InChI:   InChI=1/C22H30N2O2/c1-15-9-17(3)19(21(25)11-15)13-23-5-7-24(8-6-23)14-20-18(4)10-16(2)12-22(20)26/h9-12,25-26H,5-8,13-14H2,1-4H3

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)=124.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.494 g/mol  logS: -4.24274  SlogP: 4.18208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783947  Sterimol/B1: 2.44083  Sterimol/B2: 3.67972  Sterimol/B3: 4.41552
  Sterimol/B4: 7.86366  Sterimol/L: 16.9784 
 
 Surface and Volume Properties
  Accessible surface: 634.554  Positive charged surface: 437.505  Negative charged surface: 197.049  Volume: 367.375
  Hydrophobic surface: 561.713  Hydrophilic surface: 72.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00685172
CHEMBRIDGE-ZINC01193643