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


IBS-ZINC05429306

 MMsINC code: MMs01947099
Type: Neutral
Formula: C21H20N4O5
SMILES:   O(C)c1ccc(cc1O)C1NN\C(\C1)=C/1\C(=O)N(Cc2ccccc2)C(=O)NC\1=O
InChI:   InChI=1/C21H20N4O5/c1-30-17-8-7-13(9-16(17)26)14-10-15(24-23-14)18-19(27)22-21(29)25(20(18)28)11-12-5-3-2-4-6-12/h2-9,14,23-24,26H,10-11H2,1H3,(H,22,27,29)/b18-15-/t14-/m1/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)=64.8183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.414 g/mol  logS: -3.54041  SlogP: 1.8344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678994  Sterimol/B1: 2.80796  Sterimol/B2: 2.93695  Sterimol/B3: 5.18493
  Sterimol/B4: 6.84411  Sterimol/L: 18.2937 
 
 Surface and Volume Properties
  Accessible surface: 654.372  Positive charged surface: 435.425  Negative charged surface: 218.947  Volume: 365.875
  Hydrophobic surface: 426.662  Hydrophilic surface: 227.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.