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


COMGENEX-ZINC04752168

 MMsINC code: MMs01156991
Type: Neutral
Formula: C17H27N5O2
SMILES:   O=C(N(CCC(=O)N1CCN(CC1)CC)CCC)c1nccnc1
InChI:   InChI=1/C17H27N5O2/c1-3-8-22(17(24)15-14-18-6-7-19-15)9-5-16(23)21-12-10-20(4-2)11-13-21/h6-7,14H,3-5,8-13H2,1-2H3

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)=103.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.436 g/mol  logS: 0.08692  SlogP: 0.883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105817  Sterimol/B1: 2.16014  Sterimol/B2: 3.85085  Sterimol/B3: 4.23202
  Sterimol/B4: 10.6268  Sterimol/L: 15.6991 
 
 Surface and Volume Properties
  Accessible surface: 607.349  Positive charged surface: 496.554  Negative charged surface: 110.795  Volume: 337.75
  Hydrophobic surface: 487.238  Hydrophilic surface: 120.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs01156992
COMGENEX-ZINC04752168