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


CHEMBRIDGE-ZINC04539415

 MMsINC code: MMs00770957
Type: Neutral
Formula: C22H26N2O4
SMILES:   O1c2cc(ccc2OC1)CN1C(=O)C(NC23CC4CC(C2)CC(C3)C4)CC1=O
InChI:   InChI=1/C22H26N2O4/c25-20-7-17(23-22-8-14-3-15(9-22)5-16(4-14)10-22)21(26)24(20)11-13-1-2-18-19(6-13)28-12-27-18/h1-2,6,14-17,23H,3-5,7-12H2/t14-,15+,16-,17-,22-/m0/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)=68.5931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -4.39161  SlogP: 2.8676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100381  Sterimol/B1: 2.51534  Sterimol/B2: 3.52234  Sterimol/B3: 5.32101
  Sterimol/B4: 5.60485  Sterimol/L: 17.1038 
 
 Surface and Volume Properties
  Accessible surface: 604.651  Positive charged surface: 443.259  Negative charged surface: 161.392  Volume: 357.25
  Hydrophobic surface: 474.985  Hydrophilic surface: 129.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.