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


PUBCHEM-ZINC05318034

MMsINC code: MMs03238938

Type: Neutral
Formula: C21H29N3O
SMILES:   O1CCN(CC1)C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C21H29N3O/c1-22(2)19-9-5-17(6-10-19)21(24-13-15-25-16-14-24)18-7-11-20(12-8-18)23(3)4/h5-12,21H,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)=138.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.483 g/mol  logS: -3.17053  SlogP: 3.3357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156347  Sterimol/B1: 2.64276  Sterimol/B2: 3.33374  Sterimol/B3: 4.55609
  Sterimol/B4: 9.43556  Sterimol/L: 15.6243 
 
 Surface and Volume Properties
  Accessible surface: 628.479  Positive charged surface: 534.262  Negative charged surface: 94.217  Volume: 359.375
  Hydrophobic surface: 614.547  Hydrophilic surface: 13.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03238939
PUBCHEM-ZINC05318034