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


COMGENEX-ZINC06682756

 MMsINC code: MMs01180905
Type: Neutral
Formula: C15H21N3O5
SMILES:   o1cc(cc1)C(=O)NCCC(=O)N1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C15H21N3O5/c1-2-23-15(21)18-8-6-17(7-9-18)13(19)3-5-16-14(20)12-4-10-22-11-12/h4,10-11H,2-3,5-9H2,1H3,(H,16,20)

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)=23.7507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.349 g/mol  logS: -1.69761  SlogP: 0.7002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185717  Sterimol/B1: 1.99181  Sterimol/B2: 2.95899  Sterimol/B3: 3.19093
  Sterimol/B4: 7.49358  Sterimol/L: 19.93 
 
 Surface and Volume Properties
  Accessible surface: 599.438  Positive charged surface: 402.554  Negative charged surface: 196.884  Volume: 304.375
  Hydrophobic surface: 449.915  Hydrophilic surface: 149.523
 
 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: no related molecules available.