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


IFLAB-ZINC01769780

 MMsINC code: MMs01985499
Type: Neutral
Formula: C23H21N3O3
SMILES:   O(C(=O)c1ccc(NC(=O)\C(=C/c2c3c([nH]c2)cccc3)\C#N)cc1)CCCC
InChI:   InChI=1/C23H21N3O3/c1-2-3-12-29-23(28)16-8-10-19(11-9-16)26-22(27)17(14-24)13-18-15-25-21-7-5-4-6-20(18)21/h4-11,13,15,25H,2-3,12H2,1H3,(H,26,27)/b17-13+

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)=94.5532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.439 g/mol  logS: -5.96348  SlogP: 4.67048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167546  Sterimol/B1: 2.55262  Sterimol/B2: 2.61767  Sterimol/B3: 3.77483
  Sterimol/B4: 7.78948  Sterimol/L: 23.0467 
 
 Surface and Volume Properties
  Accessible surface: 707.311  Positive charged surface: 406.774  Negative charged surface: 294.836  Volume: 377.625
  Hydrophobic surface: 510.277  Hydrophilic surface: 197.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.