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


ASINEX-ZINC04488387

 MMsINC code: MMs00342049
Type: Neutral
Formula: C25H19N3O2
SMILES:   O=C/1Nc2c(cccc2)\C\1=C\C1=Nc2c(cccc2)C(=O)N1CCc1ccccc1
InChI:   InChI=1/C25H19N3O2/c29-24-20(18-10-4-6-12-21(18)27-24)16-23-26-22-13-7-5-11-19(22)25(30)28(23)15-14-17-8-2-1-3-9-17/h1-13,16H,14-15H2,(H,27,29)/b20-16-

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)=118.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.446 g/mol  logS: -6.54907  SlogP: 4.45077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017685  Sterimol/B1: 2.74293  Sterimol/B2: 2.83305  Sterimol/B3: 6.69038
  Sterimol/B4: 8.99282  Sterimol/L: 15.9056 
 
 Surface and Volume Properties
  Accessible surface: 637.054  Positive charged surface: 352.944  Negative charged surface: 284.11  Volume: 377.625
  Hydrophobic surface: 546.044  Hydrophilic surface: 91.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.