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


IFLAB-ZINC02705391

 MMsINC code: MMs01996752
Type: Neutral
Formula: C21H21N3O6
SMILES:   O=C1N(C)C(=O)N(C=2NC(C)=C(C(OCC=C)=O)C(C1=2)c1ccc(cc1)C(O)=O
)C
InChI:   InChI=1/C21H21N3O6/c1-5-10-30-20(28)14-11(2)22-17-16(18(25)24(4)21(29)23(17)3)15(14)12-6-8-13(9-7-12)19(26)27/h5-9,15,22H,1,10H2,2-4H3,(H,26,27)/t15-/m1/s1

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)=39.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.414 g/mol  logS: -3.64725  SlogP: 1.8102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191603  Sterimol/B1: 2.31259  Sterimol/B2: 3.53103  Sterimol/B3: 5.11214
  Sterimol/B4: 10.4108  Sterimol/L: 15.8376 
 
 Surface and Volume Properties
  Accessible surface: 656.487  Positive charged surface: 427.19  Negative charged surface: 229.297  Volume: 371.375
  Hydrophobic surface: 406.523  Hydrophilic surface: 249.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01996753
IFLAB-ZINC02705391