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


ENAMINE-ZINC03144597

 MMsINC code: MMs01291250
Type: Neutral
Formula: C29H34N2O3
SMILES:   Oc1c(cc(cc1C(C)(C)C)\C=N\NC(=O)C(O)(c1ccccc1)c1ccccc1)C(C)(C
)C
InChI:   InChI=1/C29H34N2O3/c1-27(2,3)23-17-20(18-24(25(23)32)28(4,5)6)19-30-31-26(33)29(34,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-19,32,34H,1-6H3,(H,31,33)/b30-19+

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)=200.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.602 g/mol  logS: -8.15382  SlogP: 5.6849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105557  Sterimol/B1: 2.20774  Sterimol/B2: 4.02847  Sterimol/B3: 6.43855
  Sterimol/B4: 9.12379  Sterimol/L: 17.7327 
 
 Surface and Volume Properties
  Accessible surface: 790.396  Positive charged surface: 487.419  Negative charged surface: 302.978  Volume: 469.125
  Hydrophobic surface: 595.607  Hydrophilic surface: 194.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.