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


IBS-ZINC02215181

 MMsINC code: MMs01805354
Type: Neutral
Formula: C21H21N3O5
SMILES:   O(C)c1cc(ccc1OC)C1N(CCO)C(=O)c2n[nH]c(c12)-c1ccccc1O
InChI:   InChI=1/C21H21N3O5/c1-28-15-8-7-12(11-16(15)29-2)20-17-18(13-5-3-4-6-14(13)26)22-23-19(17)21(27)24(20)9-10-25/h3-8,11,20,25-26H,9-10H2,1-2H3,(H,22,23)/t20-/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)=140.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.415 g/mol  logS: -3.83573  SlogP: 2.4325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.424727  Sterimol/B1: 2.49849  Sterimol/B2: 3.35877  Sterimol/B3: 6.52133
  Sterimol/B4: 10.5625  Sterimol/L: 13.7301 
 
 Surface and Volume Properties
  Accessible surface: 621.739  Positive charged surface: 460.238  Negative charged surface: 161.5  Volume: 366.375
  Hydrophobic surface: 423.067  Hydrophilic surface: 198.672
 
 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.