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


OTAVA-ZINC01985913

 MMsINC code: MMs02577828
Type: Neutral
Formula: C22H24N2O4
SMILES:   O=C1N(CC(C1)C(OC(C(=O)Nc1ccc(cc1)C)C)=O)Cc1ccccc1
InChI:   InChI=1/C22H24N2O4/c1-15-8-10-19(11-9-15)23-21(26)16(2)28-22(27)18-12-20(25)24(14-18)13-17-6-4-3-5-7-17/h3-11,16,18H,12-14H2,1-2H3,(H,23,26)/t16-,18-/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)=70.6499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -4.41799  SlogP: 3.18032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040983  Sterimol/B1: 2.86869  Sterimol/B2: 3.41433  Sterimol/B3: 4.58656
  Sterimol/B4: 4.96335  Sterimol/L: 22.2703 
 
 Surface and Volume Properties
  Accessible surface: 683.012  Positive charged surface: 419.982  Negative charged surface: 263.029  Volume: 372.625
  Hydrophobic surface: 560.387  Hydrophilic surface: 122.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.