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


PUBCHEM-ZINC03708015

 MMsINC code: MMs03052439
Type: Neutral
Formula: C17H22N4
SMILES:   [nH]1nc2NCCc2c1C1CCCN(C1)Cc1ccccc1
InChI:   InChI=1/C17H22N4/c1-2-5-13(6-3-1)11-21-10-4-7-14(12-21)16-15-8-9-18-17(15)20-19-16/h1-3,5-6,14H,4,7-12H2,(H2,18,19,20)/t14-/m0/s1

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)=63.7322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.391 g/mol  logS: -2.39319  SlogP: 3.02367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821804  Sterimol/B1: 3.30039  Sterimol/B2: 3.49707  Sterimol/B3: 3.95226
  Sterimol/B4: 5.24655  Sterimol/L: 16.3623 
 
 Surface and Volume Properties
  Accessible surface: 540.116  Positive charged surface: 403.441  Negative charged surface: 136.675  Volume: 290.625
  Hydrophobic surface: 422.007  Hydrophilic surface: 118.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03052440
PUBCHEM-ZINC03708015