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


COMGENEX-ZINC04561849

 MMsINC code: MMs01146544
Type: Neutral
Formula: C18H29N5O
SMILES:   O=C(NC(C)(C)C)N1Cc2c(nc(nc2N2CCCCC2)C)CC1
InChI:   InChI=1/C18H29N5O/c1-13-19-15-8-11-23(17(24)21-18(2,3)4)12-14(15)16(20-13)22-9-6-5-7-10-22/h5-12H2,1-4H3,(H,21,24)

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)=53.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.464 g/mol  logS: -2.47263  SlogP: 2.90789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134166  Sterimol/B1: 2.57334  Sterimol/B2: 2.77189  Sterimol/B3: 5.07834
  Sterimol/B4: 9.19833  Sterimol/L: 14.1754 
 
 Surface and Volume Properties
  Accessible surface: 611.749  Positive charged surface: 475.96  Negative charged surface: 135.789  Volume: 338.25
  Hydrophobic surface: 505.868  Hydrophilic surface: 105.881
 
 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.