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


COMGENEX-ZINC06690102

 MMsINC code: MMs01185354
Type: Neutral
Formula: C19H27N5O4
SMILES:   O1CCN(CC1)CCn1c2c(nc1CNC(=O)NC(C)C)cc(cc2)C(O)=O
InChI:   InChI=1/C19H27N5O4/c1-13(2)21-19(27)20-12-17-22-15-11-14(18(25)26)3-4-16(15)24(17)6-5-23-7-9-28-10-8-23/h3-4,11,13H,5-10,12H2,1-2H3,(H,25,26)(H2,20,21,27)

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)=31.7364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.456 g/mol  logS: -2.33095  SlogP: 1.8071  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.094904  Sterimol/B1: 2.00986  Sterimol/B2: 3.7444  Sterimol/B3: 3.77827
  Sterimol/B4: 10.651  Sterimol/L: 17.9446 
 
 Surface and Volume Properties
  Accessible surface: 676.236  Positive charged surface: 485.63  Negative charged surface: 190.606  Volume: 371.25
  Hydrophobic surface: 440.338  Hydrophilic surface: 235.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.