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


CHEMDIV-ZINC02926280

 MMsINC code: MMs00892489
Type: Neutral
Formula: C22H25N3O5
SMILES:   O1CCCC1CNC(=O)c1cc2ncn(c2cc1)-c1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C22H25N3O5/c1-27-19-10-15(11-20(28-2)21(19)29-3)25-13-24-17-9-14(6-7-18(17)25)22(26)23-12-16-5-4-8-30-16/h6-7,9-11,13,16H,4-5,8,12H2,1-3H3,(H,23,26)/t16-/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)=131.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.458 g/mol  logS: -4.51474  SlogP: 2.9601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621648  Sterimol/B1: 2.28363  Sterimol/B2: 3.13165  Sterimol/B3: 6.22498
  Sterimol/B4: 7.77191  Sterimol/L: 20.0692 
 
 Surface and Volume Properties
  Accessible surface: 717.649  Positive charged surface: 557.433  Negative charged surface: 160.216  Volume: 391.125
  Hydrophobic surface: 617.314  Hydrophilic surface: 100.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: no related molecules available.