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


IFLAB-ZINC04852899

 MMsINC code: MMs02066009
Type: Neutral
Formula: C21H22N2O4
SMILES:   O1c2c(cc(cc2)C(OC)=O)C2NC(=O)N(C1(C2)C)c1cc(ccc1)CC
InChI:   InChI=1/C21H22N2O4/c1-4-13-6-5-7-15(10-13)23-20(25)22-17-12-21(23,2)27-18-9-8-14(11-16(17)18)19(24)26-3/h5-11,17H,4,12H2,1-3H3,(H,22,25)/t17-,21-/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)=72.3618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -5.39397  SlogP: 3.90067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938533  Sterimol/B1: 2.42321  Sterimol/B2: 4.60003  Sterimol/B3: 5.17053
  Sterimol/B4: 6.02184  Sterimol/L: 18.5356 
 
 Surface and Volume Properties
  Accessible surface: 617.75  Positive charged surface: 417.22  Negative charged surface: 200.53  Volume: 344.875
  Hydrophobic surface: 471.483  Hydrophilic surface: 146.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.