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


ANALYTICONDISCOVERY-ZINC04277898

 MMsINC code: MMs00035439
Type: Neutral
Formula: C21H37N5O5
SMILES:   O(CC(=O)N1CCN(CC1C(=O)NC(CC1CCCCC1)C(=O)N)C(=O)NC(C)C)C
InChI:   InChI=1/C21H37N5O5/c1-14(2)23-21(30)25-9-10-26(18(27)13-31-3)17(12-25)20(29)24-16(19(22)28)11-15-7-5-4-6-8-15/h14-17H,4-13H2,1-3H3,(H2,22,28)(H,23,30)(H,24,29)/t16-,17+/m0/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)=124.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.557 g/mol  logS: -3.96499  SlogP: 0.2041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795683  Sterimol/B1: 3.02055  Sterimol/B2: 3.29515  Sterimol/B3: 4.70599
  Sterimol/B4: 12.7056  Sterimol/L: 15.9894 
 
 Surface and Volume Properties
  Accessible surface: 750.999  Positive charged surface: 598.207  Negative charged surface: 152.792  Volume: 427.625
  Hydrophobic surface: 547.432  Hydrophilic surface: 203.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.