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


PUBCHEM-ZINC03697431

 MMsINC code: MMs03047035
Type: Neutral
Formula: C16H18N4
SMILES:   n1n(c2NCCCCc2c1CC)-c1ccc(cc1)C#N
InChI:   InChI=1/C16H18N4/c1-2-15-14-5-3-4-10-18-16(14)20(19-15)13-8-6-12(11-17)7-9-13/h6-9,18H,2-5,10H2,1H3

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)=128.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.348 g/mol  logS: -3.10001  SlogP: 3.05452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887765  Sterimol/B1: 2.0471  Sterimol/B2: 2.22793  Sterimol/B3: 4.34326
  Sterimol/B4: 8.32565  Sterimol/L: 14.4391 
 
 Surface and Volume Properties
  Accessible surface: 501.932  Positive charged surface: 333.387  Negative charged surface: 168.545  Volume: 270.5
  Hydrophobic surface: 369.03  Hydrophilic surface: 132.902
 
 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.