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


CHEMBRIDGE-ZINC04975444

 MMsINC code: MMs00816294
Type: Neutral
Formula: C22H21N3O2
SMILES:   OC(=O)c1ccc(N\N=C(/c2ccc(N(C)C)cc2)\c2ccccc2)cc1
InChI:   InChI=1/C22H21N3O2/c1-25(2)20-14-10-17(11-15-20)21(16-6-4-3-5-7-16)24-23-19-12-8-18(9-13-19)22(26)27/h3-15,23H,1-2H3,(H,26,27)/b24-21+

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)=134.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.429 g/mol  logS: -4.97042  SlogP: 4.3153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020615  Sterimol/B1: 2.32404  Sterimol/B2: 2.74963  Sterimol/B3: 3.18791
  Sterimol/B4: 10.7419  Sterimol/L: 18.4777 
 
 Surface and Volume Properties
  Accessible surface: 649.78  Positive charged surface: 406.36  Negative charged surface: 243.42  Volume: 356.25
  Hydrophobic surface: 538.691  Hydrophilic surface: 111.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00816295
CHEMBRIDGE-ZINC04975444