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


CHEMDIV-ZINC06769799

 MMsINC code: MMs01018673
Type: Neutral
Formula: C21H27N3O5
SMILES:   O(C)c1ccc(-n2ncc(C(O)=O)c2C2CCN(CC2)C(OC(C)(C)C)=O)cc1
InChI:   InChI=1/C21H27N3O5/c1-21(2,3)29-20(27)23-11-9-14(10-12-23)18-17(19(25)26)13-22-24(18)15-5-7-16(28-4)8-6-15/h5-8,13-14H,9-12H2,1-4H3,(H,25,26)

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)=106.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.463 g/mol  logS: -3.29849  SlogP: 3.6936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724061  Sterimol/B1: 3.3094  Sterimol/B2: 4.37544  Sterimol/B3: 6.13483
  Sterimol/B4: 6.59669  Sterimol/L: 16.6872 
 
 Surface and Volume Properties
  Accessible surface: 671.971  Positive charged surface: 484.289  Negative charged surface: 187.682  Volume: 380
  Hydrophobic surface: 506.588  Hydrophilic surface: 165.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01018674
CHEMDIV-ZINC06769799