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


NCID-ZINC01726577

 MMsINC code: MMs02350290
Type: Neutral
Formula: C22H30N2O
SMILES:   Oc1c(cc(cc1CN1CCN(CC1)C)C(C)(C)C)-c1ccccc1
InChI:   InChI=1/C22H30N2O/c1-22(2,3)19-14-18(16-24-12-10-23(4)11-13-24)21(25)20(15-19)17-8-6-5-7-9-17/h5-9,14-15,25H,10-13,16H2,1-4H3

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)=117.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.495 g/mol  logS: -5.38707  SlogP: 4.3705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135161  Sterimol/B1: 2.42773  Sterimol/B2: 2.54982  Sterimol/B3: 5.36301
  Sterimol/B4: 10.532  Sterimol/L: 15.408 
 
 Surface and Volume Properties
  Accessible surface: 631.248  Positive charged surface: 472.854  Negative charged surface: 154.451  Volume: 364.25
  Hydrophobic surface: 542.827  Hydrophilic surface: 88.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02350291
NCID-ZINC01726577