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


PUBCHEM-ZINC06713694

 MMsINC code: MMs03847629
Type: Neutral
Formula: C22H25N3
SMILES:   n1cc(ccc1C(N1CCNCC1)c1cc2c(cc1)cccc2)CC
InChI:   InChI=1/C22H25N3/c1-2-17-7-10-21(24-16-17)22(25-13-11-23-12-14-25)20-9-8-18-5-3-4-6-19(18)15-20/h3-10,15-16,22-23H,2,11-14H2,1H3/t22-/m0/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)=115.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.463 g/mol  logS: -4.38836  SlogP: 3.88727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162087  Sterimol/B1: 2.11087  Sterimol/B2: 3.37781  Sterimol/B3: 4.81563
  Sterimol/B4: 10.6112  Sterimol/L: 14.6341 
 
 Surface and Volume Properties
  Accessible surface: 615.925  Positive charged surface: 432.821  Negative charged surface: 171.596  Volume: 350
  Hydrophobic surface: 557.998  Hydrophilic surface: 57.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03847630
PUBCHEM-ZINC06713694