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


CHEMSTAR-ZINC02209282

 MMsINC code: MMs01080533
Type: Neutral
Formula: C23H27N3O3
SMILES:   O(CCn1cc(c2c1cccc2)\C=N\NC(OC)=O)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C23H27N3O3/c1-16(2)19-10-9-17(3)13-22(19)29-12-11-26-15-18(14-24-25-23(27)28-4)20-7-5-6-8-21(20)26/h5-10,13-16H,11-12H2,1-4H3,(H,25,27)/b24-14+

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)=89.744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -5.54053  SlogP: 5.10842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936201  Sterimol/B1: 2.1859  Sterimol/B2: 4.83788  Sterimol/B3: 5.22582
  Sterimol/B4: 8.35641  Sterimol/L: 19.9116 
 
 Surface and Volume Properties
  Accessible surface: 734.88  Positive charged surface: 493.805  Negative charged surface: 235.7  Volume: 399.625
  Hydrophobic surface: 581.998  Hydrophilic surface: 152.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.