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


ENAMINE-ZINC06941170

 MMsINC code: MMs01715058
Type: Neutral
Formula: C17H28N4O
SMILES:   O=C(NCCCN(C)C)c1cccnc1N1CCCCCC1
InChI:   InChI=1/C17H28N4O/c1-20(2)12-8-11-19-17(22)15-9-7-10-18-16(15)21-13-5-3-4-6-14-21/h7,9-10H,3-6,8,11-14H2,1-2H3,(H,19,22)

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)=109.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.438 g/mol  logS: -1.56712  SlogP: 2.1435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683717  Sterimol/B1: 3.26235  Sterimol/B2: 3.76169  Sterimol/B3: 4.72132
  Sterimol/B4: 7.88171  Sterimol/L: 16.101 
 
 Surface and Volume Properties
  Accessible surface: 589.619  Positive charged surface: 506.143  Negative charged surface: 83.4756  Volume: 321.375
  Hydrophobic surface: 552.454  Hydrophilic surface: 37.165
 
 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


MMs01715059
ENAMINE-ZINC06941170