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


CHEMBRIDGE-ZINC01157953

 MMsINC code: MMs00674873
Type: Neutral
Formula: C19H24N4OS
SMILES:   s1c2c(nc(nc2NC(CC)C)C)c2cc3c(nc12)CC(OC3)(C)C
InChI:   InChI=1/C19H24N4OS/c1-6-10(2)20-17-16-15(21-11(3)22-17)13-7-12-9-24-19(4,5)8-14(12)23-18(13)25-16/h7,10H,6,8-9H2,1-5H3,(H,20,21,22)/t10-/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)=62.1112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.494 g/mol  logS: -5.17362  SlogP: 4.87599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474747  Sterimol/B1: 2.12609  Sterimol/B2: 2.36432  Sterimol/B3: 5.44262
  Sterimol/B4: 7.94448  Sterimol/L: 17.9382 
 
 Surface and Volume Properties
  Accessible surface: 626.109  Positive charged surface: 423.022  Negative charged surface: 197.674  Volume: 344
  Hydrophobic surface: 467.368  Hydrophilic surface: 158.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.