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


CHEMDIV-ZINC06838778

 MMsINC code: MMs01045270
Type: Neutral
Formula: C22H24N2O2
SMILES:   o1nc(c2cc(ccc12)C)CC(=O)N1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C22H24N2O2/c1-16-7-8-21-19(13-16)20(23-26-21)15-22(25)24-11-9-18(10-12-24)14-17-5-3-2-4-6-17/h2-8,13,18H,9-12,14-15H2,1H3

Download   format file 
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)=70.6125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.446 g/mol  logS: -5.37789  SlogP: 4.15996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811409  Sterimol/B1: 2.26911  Sterimol/B2: 2.9168  Sterimol/B3: 5.56637
  Sterimol/B4: 6.34361  Sterimol/L: 18.4741 
 
 Surface and Volume Properties
  Accessible surface: 631.293  Positive charged surface: 390.833  Negative charged surface: 236.522  Volume: 348.25
  Hydrophobic surface: 579.869  Hydrophilic surface: 51.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.