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


COMGENEX-ZINC06687414

 MMsINC code: MMs01181746
Type: Neutral
Formula: C15H25N3O5
SMILES:   O=C1NCCN1CCN(CC1CC1C(OCC)=O)C(=O)COC
InChI:   InChI=1/C15H25N3O5/c1-3-23-14(20)12-8-11(12)9-18(13(19)10-22-2)7-6-17-5-4-16-15(17)21/h11-12H,3-10H2,1-2H3,(H,16,21)/t11-,12+/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)=50.0929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.381 g/mol  logS: -0.7752  SlogP: -0.3142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419881  Sterimol/B1: 2.54423  Sterimol/B2: 2.89732  Sterimol/B3: 3.25303
  Sterimol/B4: 9.65808  Sterimol/L: 18.0645 
 
 Surface and Volume Properties
  Accessible surface: 632.956  Positive charged surface: 497.442  Negative charged surface: 135.513  Volume: 319.625
  Hydrophobic surface: 437.883  Hydrophilic surface: 195.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.