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


CHEMBLOCK-ZINC00755626

 MMsINC code: MMs00509239
Type: Neutral
Formula: C22H26N2O4
SMILES:   O(C)c1ccc(-n2c3c(c(C(OCC)=O)c2C)c(CN(C)C)c(O)cc3)cc1
InChI:   InChI=1/C22H26N2O4/c1-6-28-22(26)20-14(2)24(15-7-9-16(27-5)10-8-15)18-11-12-19(25)17(21(18)20)13-23(3)4/h7-12,25H,6,13H2,1-5H3

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)=122.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -3.97486  SlogP: 4.15782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715542  Sterimol/B1: 2.19463  Sterimol/B2: 2.50001  Sterimol/B3: 4.66609
  Sterimol/B4: 9.46292  Sterimol/L: 17.2804 
 
 Surface and Volume Properties
  Accessible surface: 649.899  Positive charged surface: 466.26  Negative charged surface: 178.5  Volume: 379.25
  Hydrophobic surface: 553.246  Hydrophilic surface: 96.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00509240
CHEMBLOCK-ZINC00755626