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


ANALYTICONDISCOVERY-ZINC05414341

 MMsINC code: MMs00036945
Type: Neutral
Formula: C22H28N2O2
SMILES:   O=C(N1CC(CC)C(CC1)CC(=O)NCc1c2c(ccc1)cccc2)C
InChI:   InChI=1/C22H28N2O2/c1-3-17-15-24(16(2)25)12-11-19(17)13-22(26)23-14-20-9-6-8-18-7-4-5-10-21(18)20/h4-10,17,19H,3,11-15H2,1-2H3,(H,23,26)/t17-,19-/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)=84.7462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.478 g/mol  logS: -4.71045  SlogP: 4.0071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758546  Sterimol/B1: 2.45509  Sterimol/B2: 2.54339  Sterimol/B3: 5.78432
  Sterimol/B4: 6.6459  Sterimol/L: 18.1406 
 
 Surface and Volume Properties
  Accessible surface: 631.74  Positive charged surface: 412.823  Negative charged surface: 211.064  Volume: 363.125
  Hydrophobic surface: 540.075  Hydrophilic surface: 91.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.