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


CHEMDIV-ZINC06743228

 MMsINC code: MMs01008127
Type: Neutral
Formula: C23H25N3O5
SMILES:   O(C)c1cc(ccc1OC)C1N(CCO)C(=O)c2[nH]nc(c12)-c1c(cc(cc1O)C)C
InChI:   InChI=1/C23H25N3O5/c1-12-9-13(2)18(15(28)10-12)20-19-21(25-24-20)23(29)26(7-8-27)22(19)14-5-6-16(30-3)17(11-14)31-4/h5-6,9-11,22,27-28H,7-8H2,1-4H3,(H,24,25)/t22-/m1/s1

Download   format file 
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)=128.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.469 g/mol  logS: -4.78357  SlogP: 3.04934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.405475  Sterimol/B1: 3.66988  Sterimol/B2: 5.23363  Sterimol/B3: 5.96849
  Sterimol/B4: 7.67019  Sterimol/L: 14.8325 
 
 Surface and Volume Properties
  Accessible surface: 660.804  Positive charged surface: 496.9  Negative charged surface: 163.904  Volume: 398.5
  Hydrophobic surface: 474.297  Hydrophilic surface: 186.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.