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


ENAMINE-ZINC05496400

 MMsINC code: MMs01617173
Type: Neutral
Formula: C21H37N6PS
SMILES:   S=C(Nc1ncccn1)N=P(N1CCCCCC1)(N1CCCCCC1)C(C)(C)C
InChI:   InChI=1/C21H37N6PS/c1-21(2,3)28(26-15-8-4-5-9-16-26,27-17-10-6-7-11-18-27)25-20(29)24-19-22-13-12-14-23-19/h12-14H,4-11,15-18H2,1-3H3,(H,22,23,24,29)

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)=159.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.609 g/mol  logS: -4.0742  SlogP: 5.8602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206345  Sterimol/B1: 3.18552  Sterimol/B2: 3.76759  Sterimol/B3: 5.96787
  Sterimol/B4: 8.79978  Sterimol/L: 16.1077 
 
 Surface and Volume Properties
  Accessible surface: 643.768  Positive charged surface: 486.995  Negative charged surface: 156.773  Volume: 424.875
  Hydrophobic surface: 538.756  Hydrophilic surface: 105.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 1  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: no related molecules available.