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


PUBCHEM-ZINC00201998

 MMsINC code: MMs02638923
Type: Neutral
Formula: C22H27N3
SMILES:   [nH]1c2c(cccc2)c(CN2CCN(CC2)c2cccc(C)c2C)c1C
InChI:   InChI=1/C22H27N3/c1-16-7-6-10-22(17(16)2)25-13-11-24(12-14-25)15-20-18(3)23-21-9-5-4-8-19(20)21/h4-10,23H,11-15H2,1-3H3

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)=152.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.479 g/mol  logS: -4.3646  SlogP: 4.68176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920504  Sterimol/B1: 3.14587  Sterimol/B2: 4.8349  Sterimol/B3: 4.91868
  Sterimol/B4: 5.22252  Sterimol/L: 17.3441 
 
 Surface and Volume Properties
  Accessible surface: 616.28  Positive charged surface: 409.92  Negative charged surface: 202.09  Volume: 354.25
  Hydrophobic surface: 573.461  Hydrophilic surface: 42.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs02638924
PUBCHEM-ZINC00201998