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


ENAMINE-ZINC02643735

 MMsINC code: MMs01270603
Type: Neutral
Formula: C16H28N3O2PS
SMILES:   S=P(N1CCOCC1)(N1CCOCC1)c1ccn(c1)C(C)(C)C
InChI:   InChI=1/C16H28N3O2PS/c1-16(2,3)17-5-4-15(14-17)22(23,18-6-10-20-11-7-18)19-8-12-21-13-9-19/h4-5,14H,6-13H2,1-3H3

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)=70.0624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.459 g/mol  logS: -1.62696  SlogP: 2.1538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142996  Sterimol/B1: 2.64938  Sterimol/B2: 5.20816  Sterimol/B3: 6.19221
  Sterimol/B4: 6.97119  Sterimol/L: 14.4704 
 
 Surface and Volume Properties
  Accessible surface: 578.26  Positive charged surface: 436.155  Negative charged surface: 142.104  Volume: 346.375
  Hydrophobic surface: 442.623  Hydrophilic surface: 135.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.