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


PUBCHEM-ZINC05328912

MMsINC code: MMs03240871

Type: Neutral
Formula: C22H21N
SMILES:   N1(CC(C(c2c1cccc2)c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C22H21N/c1-23-16-20(17-10-4-2-5-11-17)22(18-12-6-3-7-13-18)19-14-8-9-15-21(19)23/h2-15,20,22H,16H2,1H3/t20-,22+/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)=132.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.417 g/mol  logS: -4.84255  SlogP: 5.0521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179403  Sterimol/B1: 2.3995  Sterimol/B2: 3.43211  Sterimol/B3: 4.3444
  Sterimol/B4: 9.08653  Sterimol/L: 13.7359 
 
 Surface and Volume Properties
  Accessible surface: 537.638  Positive charged surface: 348.804  Negative charged surface: 188.834  Volume: 318.25
  Hydrophobic surface: 530.115  Hydrophilic surface: 7.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.