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


AURORAFEINCHEMIE-ZINC04622061

 MMsINC code: MMs00469981
Type: Neutral
Formula: C20H26N2
SMILES:   N1c2c(cc(cc2C)C)C(Nc2ccc(cc2C)C)CC1C
InChI:   InChI=1/C20H26N2/c1-12-6-7-18(14(3)8-12)22-19-11-16(5)21-20-15(4)9-13(2)10-17(19)20/h6-10,16,19,21-22H,11H2,1-5H3/t16-,19+/m1/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)=123.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.442 g/mol  logS: -4.6923  SlogP: 5.37308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127069  Sterimol/B1: 2.84007  Sterimol/B2: 5.48317  Sterimol/B3: 5.49945
  Sterimol/B4: 5.65913  Sterimol/L: 14.4325 
 
 Surface and Volume Properties
  Accessible surface: 568.306  Positive charged surface: 387.644  Negative charged surface: 180.662  Volume: 322.125
  Hydrophobic surface: 530.085  Hydrophilic surface: 38.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.