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


ENAMINE-ZINC03217187

 MMsINC code: MMs01310859
Type: Neutral
Formula: C20H25N6O3S+
SMILES:   s1c2c(nc1-n1nc(cc1NC(=O)C[NH+]1CCN(CC1)C(OCC)=O)C)cccc2
InChI:   InChI=1/C20H24N6O3S/c1-3-29-20(28)25-10-8-24(9-11-25)13-18(27)22-17-12-14(2)23-26(17)19-21-15-6-4-5-7-16(15)30-19/h4-7,12H,3,8-11,13H2,1-2H3,(H,22,27)/p+1

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)=91.8416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.525 g/mol  logS: -4.14533  SlogP: 1.08592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105792  Sterimol/B1: 1.969  Sterimol/B2: 5.00487  Sterimol/B3: 7.87365
  Sterimol/B4: 8.63605  Sterimol/L: 19.1528 
 
 Surface and Volume Properties
  Accessible surface: 733.167  Positive charged surface: 491.692  Negative charged surface: 241.475  Volume: 397.5
  Hydrophobic surface: 581.072  Hydrophilic surface: 152.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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


MMs01310860
ENAMINE-ZINC03217187