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


COMGENEX-ZINC04765463

 MMsINC code: MMs01159142
Type: Neutral
Formula: C17H27N5O
SMILES:   O=C(NCC)N1Cc2c(nc(nc2N2CCC(CC2)C)C)CC1
InChI:   InChI=1/C17H27N5O/c1-4-18-17(23)22-10-7-15-14(11-22)16(20-13(3)19-15)21-8-5-12(2)6-9-21/h12H,4-11H2,1-3H3,(H,18,23)

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)=37.6817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.437 g/mol  logS: -2.33343  SlogP: 2.37529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143623  Sterimol/B1: 2.25454  Sterimol/B2: 2.41148  Sterimol/B3: 4.84547
  Sterimol/B4: 10.8653  Sterimol/L: 13.2717 
 
 Surface and Volume Properties
  Accessible surface: 593.784  Positive charged surface: 469.93  Negative charged surface: 123.853  Volume: 322.625
  Hydrophobic surface: 481.555  Hydrophilic surface: 112.229
 
 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.