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


AURORAFEINCHEMIE-ZINC03609118

 MMsINC code: MMs00456485
Type: Neutral
Formula: C25H22N2O4
SMILES:   O(C)c1ccccc1CNC(=O)C(N1C(=O)c2c(cccc2)C1=O)Cc1ccccc1
InChI:   InChI=1/C25H22N2O4/c1-31-22-14-8-5-11-18(22)16-26-23(28)21(15-17-9-3-2-4-10-17)27-24(29)19-12-6-7-13-20(19)25(27)30/h2-14,21H,15-16H2,1H3,(H,26,28)/t21-/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)=91.8208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -5.75495  SlogP: 3.48527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106816  Sterimol/B1: 2.36024  Sterimol/B2: 5.16239  Sterimol/B3: 6.00893
  Sterimol/B4: 6.36462  Sterimol/L: 17.5786 
 
 Surface and Volume Properties
  Accessible surface: 694.894  Positive charged surface: 409.389  Negative charged surface: 285.504  Volume: 396.875
  Hydrophobic surface: 603.974  Hydrophilic surface: 90.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.