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


CHEMDIV-ZINC04591390

 MMsINC code: MMs00938599
Type: Neutral
Formula: C21H29N3O6
SMILES:   O=C1N(CCCCCC(=O)NCCCOCC)C(=O)Nc2c1ccc(c2)C(OC)=O
InChI:   InChI=1/C21H29N3O6/c1-3-30-13-7-11-22-18(25)8-5-4-6-12-24-19(26)16-10-9-15(20(27)29-2)14-17(16)23-21(24)28/h9-10,14H,3-8,11-13H2,1-2H3,(H,22,25)(H,23,28)

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)=26.6285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.478 g/mol  logS: -3.54506  SlogP: 2.5641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198417  Sterimol/B1: 3.65683  Sterimol/B2: 3.72543  Sterimol/B3: 3.91983
  Sterimol/B4: 5.22549  Sterimol/L: 28.0391 
 
 Surface and Volume Properties
  Accessible surface: 782.688  Positive charged surface: 585.522  Negative charged surface: 197.166  Volume: 402.25
  Hydrophobic surface: 569.288  Hydrophilic surface: 213.4
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.