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


NCID-ZINC01638010

 MMsINC code: MMs02280697
Type: Neutral
Formula: C14H21N3O6
SMILES:   O(C(=O)C)C1CC(N(C1)C(=O)C1N(CCC1)C(=O)CN)C(O)=O
InChI:   InChI=1/C14H21N3O6/c1-8(18)23-9-5-11(14(21)22)17(7-9)13(20)10-3-2-4-16(10)12(19)6-15/h9-11H,2-7,15H2,1H3,(H,21,22)/t9-,10+,11+/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)=97.6765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.337 g/mol  logS: -0.72942  SlogP: -1.4467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.28057  Sterimol/B1: 2.15026  Sterimol/B2: 4.30147  Sterimol/B3: 4.84513
  Sterimol/B4: 9.25509  Sterimol/L: 12.1132 
 
 Surface and Volume Properties
  Accessible surface: 569.904  Positive charged surface: 407.407  Negative charged surface: 162.497  Volume: 293.875
  Hydrophobic surface: 343.617  Hydrophilic surface: 226.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.