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


CHEMBRIDGE-ZINC04996533

 MMsINC code: MMs00824029
Type: Neutral
Formula: C22H21N3O3
SMILES:   O(C(C(=O)N\N=C\c1cccc(CC=C)c1O)C)c1c2ncccc2ccc1
InChI:   InChI=1/C22H21N3O3/c1-3-7-17-9-4-10-18(21(17)26)14-24-25-22(27)15(2)28-19-12-5-8-16-11-6-13-23-20(16)19/h3-6,8-15,26H,1,7H2,2H3,(H,25,27)/b24-14+/t15-/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)=147.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.428 g/mol  logS: -5.32693  SlogP: 3.58647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270186  Sterimol/B1: 2.27807  Sterimol/B2: 3.17272  Sterimol/B3: 4.66483
  Sterimol/B4: 7.41498  Sterimol/L: 19.361 
 
 Surface and Volume Properties
  Accessible surface: 683.058  Positive charged surface: 425.353  Negative charged surface: 252.302  Volume: 365.875
  Hydrophobic surface: 499.674  Hydrophilic surface: 183.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.