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


ENAMINE-ZINC03446243

 MMsINC code: MMs01447595
Type: Neutral
Formula: C25H22N2O4
SMILES:   O(C)c1ccc(cc1)CCNC(=O)c1cc(ccc1)CN1C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C25H22N2O4/c1-31-20-11-9-17(10-12-20)13-14-26-23(28)19-6-4-5-18(15-19)16-27-24(29)21-7-2-3-8-22(21)25(27)30/h2-12,15H,13-14,16H2,1H3,(H,26,28)

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)=82.4387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -5.72851  SlogP: 3.73027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411833  Sterimol/B1: 3.1611  Sterimol/B2: 4.45406  Sterimol/B3: 4.69027
  Sterimol/B4: 6.44682  Sterimol/L: 22.1377 
 
 Surface and Volume Properties
  Accessible surface: 723.491  Positive charged surface: 441.776  Negative charged surface: 281.715  Volume: 396.875
  Hydrophobic surface: 590.297  Hydrophilic surface: 133.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.