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


PUBCHEM-ZINC03697036

 MMsINC code: MMs03046700
Type: Neutral
Formula: C20H25N5
SMILES:   n1n(c2NCCCCc2c1C1CCN(CC1)C)-c1ccccc1C#N
InChI:   InChI=1/C20H25N5/c1-24-12-9-15(10-13-24)19-17-7-4-5-11-22-20(17)25(23-19)18-8-3-2-6-16(18)14-21/h2-3,6,8,15,22H,4-5,7,9-13H2,1H3

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)=137.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.455 g/mol  logS: -3.09763  SlogP: 3.30135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761087  Sterimol/B1: 3.5455  Sterimol/B2: 3.7131  Sterimol/B3: 5.53807
  Sterimol/B4: 6.7898  Sterimol/L: 15.4682 
 
 Surface and Volume Properties
  Accessible surface: 583.777  Positive charged surface: 441.45  Negative charged surface: 142.327  Volume: 341
  Hydrophobic surface: 506.635  Hydrophilic surface: 77.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03046701
PUBCHEM-ZINC03697036