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


PUBCHEM-ZINC02042690

 MMsINC code: MMs02863722
Type: Neutral
Formula: C17H26N4
SMILES:   n1c2c(nccc2NC(CCCN(CC)CC)C)ccc1
InChI:   InChI=1/C17H26N4/c1-4-21(5-2)13-7-8-14(3)20-16-10-12-18-15-9-6-11-19-17(15)16/h6,9-12,14H,4-5,7-8,13H2,1-3H3,(H,18,20)/t14-/m1/s1

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)=79.1062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.423 g/mol  logS: -1.7636  SlogP: 3.5522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167519  Sterimol/B1: 2.1239  Sterimol/B2: 3.88538  Sterimol/B3: 6.67798
  Sterimol/B4: 7.14908  Sterimol/L: 14.3247 
 
 Surface and Volume Properties
  Accessible surface: 590.675  Positive charged surface: 449.659  Negative charged surface: 141.016  Volume: 313.375
  Hydrophobic surface: 479.05  Hydrophilic surface: 111.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02863723
PUBCHEM-ZINC02042690