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


CHEMBRIDGE-ZINC05027776

 MMsINC code: MMs00828781
Type: Neutral
Formula: C22H30N2O4
SMILES:   O(CC(=O)NC(C)c1ccccc1)c1ccc(cc1OC)CNC(CC)CO
InChI:   InChI=1/C22H30N2O4/c1-4-19(14-25)23-13-17-10-11-20(21(12-17)27-3)28-15-22(26)24-16(2)18-8-6-5-7-9-18/h5-12,16,19,23,25H,4,13-15H2,1-3H3,(H,24,26)/t16-,19+/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)=101.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.492 g/mol  logS: -3.82026  SlogP: 3.1738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040307  Sterimol/B1: 2.89388  Sterimol/B2: 2.97207  Sterimol/B3: 5.27206
  Sterimol/B4: 8.90904  Sterimol/L: 20.8639 
 
 Surface and Volume Properties
  Accessible surface: 734.656  Positive charged surface: 520.377  Negative charged surface: 214.279  Volume: 393
  Hydrophobic surface: 577.564  Hydrophilic surface: 157.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00828782
CHEMBRIDGE-ZINC05027776