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


IBS-ZINC04160106

 MMsINC code: MMs01881937
Type: Tautomer
Formula: C25H24N4
SMILES:   n12c(nc3c1cccc3)C(C#N)=C(C=C2Nc1ccc(cc1)C1CCCCC1)C
InChI:   InChI=1/C25H24N4/c1-17-15-24(27-20-13-11-19(12-14-20)18-7-3-2-4-8-18)29-23-10-6-5-9-22(23)28-25(29)21(17)16-26/h5-6,9-15,18,27H,2-4,7-8H2,1H3

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)=114.947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.495 g/mol  logS: -8.0421  SlogP: 6.30518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130424  Sterimol/B1: 2.33449  Sterimol/B2: 4.1255  Sterimol/B3: 5.7045
  Sterimol/B4: 9.51946  Sterimol/L: 16.8122 
 
 Surface and Volume Properties
  Accessible surface: 636.898  Positive charged surface: 409.535  Negative charged surface: 227.363  Volume: 386.125
  Hydrophobic surface: 531.22  Hydrophilic surface: 105.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs01881936
IBS-ZINC04160106