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


CHEMDIV-ZINC03029342

 MMsINC code: MMs00904936
Type: Tautomer
Formula: C26H27N3
SMILES:   n1(cc(c2c1cccc2)CN1CCN(CC1)c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C26H27N3/c1-3-9-22(10-4-1)19-29-21-23(25-13-7-8-14-26(25)29)20-27-15-17-28(18-16-27)24-11-5-2-6-12-24/h1-14,21H,15-20H2

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)=160.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.523 g/mol  logS: -5.07873  SlogP: 5.5446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824697  Sterimol/B1: 3.25274  Sterimol/B2: 3.69546  Sterimol/B3: 4.48681
  Sterimol/B4: 7.58335  Sterimol/L: 19.9239 
 
 Surface and Volume Properties
  Accessible surface: 682.646  Positive charged surface: 436.927  Negative charged surface: 241.528  Volume: 400.75
  Hydrophobic surface: 650.261  Hydrophilic surface: 32.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs00904935
CHEMDIV-ZINC03029342