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


AURORAFEINCHEMIE-ZINC02109563

 MMsINC code: MMs00450327
Type: Neutral
Formula: C24H26N2O3
SMILES:   O(CC=C)c1ccc(cc1OC)\C=C\C12NC(=O)CN1c1c(cccc1)C2(C)C
InChI:   InChI=1/C24H26N2O3/c1-5-14-29-20-11-10-17(15-21(20)28-4)12-13-24-23(2,3)18-8-6-7-9-19(18)26(24)16-22(27)25-24/h5-13,15H,1,14,16H2,2-4H3,(H,25,27)/b13-12+/t24-/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)=196.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.483 g/mol  logS: -5.14778  SlogP: 3.8971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786465  Sterimol/B1: 2.30049  Sterimol/B2: 5.57544  Sterimol/B3: 5.89532
  Sterimol/B4: 6.46535  Sterimol/L: 17.2469 
 
 Surface and Volume Properties
  Accessible surface: 684.774  Positive charged surface: 428.755  Negative charged surface: 256.018  Volume: 388.375
  Hydrophobic surface: 502.82  Hydrophilic surface: 181.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.