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


ENAMINE-ZINC03343587

 MMsINC code: MMs01384651
Type: Neutral
Formula: C23H26N4O2S
SMILES:   s1c2CCCc2c2c1nc(nc2NCc1cc2OCOc2cc1)CN1CCCCC1
InChI:   InChI=1/C23H26N4O2S/c1-2-9-27(10-3-1)13-20-25-22(21-16-5-4-6-19(16)30-23(21)26-20)24-12-15-7-8-17-18(11-15)29-14-28-17/h7-8,11H,1-6,9-10,12-14H2,(H,24,25,26)

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)=96.5181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.553 g/mol  logS: -5.4144  SlogP: 5.03944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961162  Sterimol/B1: 2.46568  Sterimol/B2: 4.34559  Sterimol/B3: 5.44266
  Sterimol/B4: 9.10704  Sterimol/L: 17.3553 
 
 Surface and Volume Properties
  Accessible surface: 714.513  Positive charged surface: 525.126  Negative charged surface: 184.069  Volume: 399.375
  Hydrophobic surface: 612.57  Hydrophilic surface: 101.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01384652
ENAMINE-ZINC03343587