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


ASINEX-ZINC04909491

 MMsINC code: MMs00403089
Type: Neutral
Formula: C21H21N3O4
SMILES:   O(C)c1cc(OC)ccc1C1N(C)C(=O)c2[nH]nc(c12)-c1cc(OC)ccc1
InChI:   InChI=1/C21H21N3O4/c1-24-20(15-9-8-14(27-3)11-16(15)28-4)17-18(22-23-19(17)21(24)25)12-6-5-7-13(10-12)26-2/h5-11,20H,1-4H3,(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)=120.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -4.4506  SlogP: 3.373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149242  Sterimol/B1: 2.37089  Sterimol/B2: 4.2024  Sterimol/B3: 6.55951
  Sterimol/B4: 9.1334  Sterimol/L: 15.0941 
 
 Surface and Volume Properties
  Accessible surface: 604.289  Positive charged surface: 455.148  Negative charged surface: 149.141  Volume: 356.375
  Hydrophobic surface: 482.58  Hydrophilic surface: 121.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.