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


CHEMBRIDGE-ZINC00623097

 MMsINC code: MMs00636475
Type: Tautomer
Formula: C23H22N4
SMILES:   n12c(nc3c1cccc3)C(C#N)=C(C)C(CC)=C2NCCc1ccccc1
InChI:   InChI=1/C23H22N4/c1-3-18-16(2)19(15-24)23-26-20-11-7-8-12-21(20)27(23)22(18)25-14-13-17-9-5-4-6-10-17/h4-12,25H,3,13-14H2,1-2H3

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)=119.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.457 g/mol  logS: -5.6318  SlogP: 4.75785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766734  Sterimol/B1: 2.51967  Sterimol/B2: 3.1921  Sterimol/B3: 3.78678
  Sterimol/B4: 10.4643  Sterimol/L: 16.0739 
 
 Surface and Volume Properties
  Accessible surface: 608.821  Positive charged surface: 334.364  Negative charged surface: 274.457  Volume: 363.25
  Hydrophobic surface: 480.725  Hydrophilic surface: 128.096
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00636474
CHEMBRIDGE-ZINC00623097