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


CHEMBRIDGE-ZINC04974142

 MMsINC code: MMs00816275
Type: Neutral
Formula: C22H19N3
SMILES:   n1nc(NCCc2ccccc2)c2c(cccc2)c1-c1ccccc1
InChI:   InChI=1/C22H19N3/c1-3-9-17(10-4-1)15-16-23-22-20-14-8-7-13-19(20)21(24-25-22)18-11-5-2-6-12-18/h1-14H,15-16H2,(H,23,25)

Download   format file 
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)=117.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.415 g/mol  logS: -6.32971  SlogP: 4.95137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421763  Sterimol/B1: 3.60249  Sterimol/B2: 3.66745  Sterimol/B3: 3.75503
  Sterimol/B4: 7.85731  Sterimol/L: 18.1243 
 
 Surface and Volume Properties
  Accessible surface: 609.372  Positive charged surface: 334.057  Negative charged surface: 262.078  Volume: 331
  Hydrophobic surface: 553.352  Hydrophilic surface: 56.02
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.