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


IBS-ZINC04786046

 MMsINC code: MMs01893446
Type: Neutral
Formula: C25H19N3O2
SMILES:   O=C/1N(c2c(cc(cc2)C)\C\1=C\C=1NC(=O)c2c(N=1)cccc2)Cc1ccccc1
InChI:   InChI=1/C25H19N3O2/c1-16-11-12-22-19(13-16)20(25(30)28(22)15-17-7-3-2-4-8-17)14-23-26-21-10-6-5-9-18(21)24(29)27-23/h2-14H,15H2,1H3,(H,26,27,29)/b20-14+

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)=110.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.446 g/mol  logS: -6.96152  SlogP: 4.66522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559689  Sterimol/B1: 2.36807  Sterimol/B2: 2.6651  Sterimol/B3: 4.8762
  Sterimol/B4: 8.34588  Sterimol/L: 17.626 
 
 Surface and Volume Properties
  Accessible surface: 620.721  Positive charged surface: 345.312  Negative charged surface: 275.409  Volume: 377.375
  Hydrophobic surface: 497.549  Hydrophilic surface: 123.172
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.