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


ENAMINE-ZINC05751451

 MMsINC code: MMs01637248
Type: Neutral
Formula: C25H17N3O3
SMILES:   O=C1c2c(cccc2C(=O)Nc2n(nc(c2)C)-c2ccccc2)C(=O)c2c1cccc2
InChI:   InChI=1/C25H17N3O3/c1-15-14-21(28(27-15)16-8-3-2-4-9-16)26-25(31)20-13-7-12-19-22(20)24(30)18-11-6-5-10-17(18)23(19)29/h2-14H,1H3,(H,26,31)

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)=145.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.429 g/mol  logS: -6.63355  SlogP: 4.20842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707688  Sterimol/B1: 2.0166  Sterimol/B2: 3.17906  Sterimol/B3: 4.51626
  Sterimol/B4: 9.97891  Sterimol/L: 17.8429 
 
 Surface and Volume Properties
  Accessible surface: 664.396  Positive charged surface: 350.065  Negative charged surface: 314.331  Volume: 376.125
  Hydrophobic surface: 576.541  Hydrophilic surface: 87.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.