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


ASINEX-ZINC02207189

 MMsINC code: MMs00265281
Type: Neutral
Formula: C16H31N3O3
SMILES:   O=C1N(CC(O)CN(CCCC)CCCC)C(=O)NC1(C)C
InChI:   InChI=1/C16H31N3O3/c1-5-7-9-18(10-8-6-2)11-13(20)12-19-14(21)16(3,4)17-15(19)22/h13,20H,5-12H2,1-4H3,(H,17,22)/t13-/m1/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)=25.7375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.442 g/mol  logS: -2.47266  SlogP: 1.5799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915534  Sterimol/B1: 2.53443  Sterimol/B2: 3.06988  Sterimol/B3: 4.83535
  Sterimol/B4: 10.4101  Sterimol/L: 15.2664 
 
 Surface and Volume Properties
  Accessible surface: 622.281  Positive charged surface: 463.405  Negative charged surface: 158.876  Volume: 327.625
  Hydrophobic surface: 428.723  Hydrophilic surface: 193.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00265282
ASINEX-ZINC02207189