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


ANALYTICONDISCOVERY-ZINC05398687

 MMsINC code: MMs00036230
Type: Neutral
Formula: C13H24N4O4
SMILES:   O(C(=O)C(NC(=O)C1N(CCNC1)C(=O)NC(C)C)C)C
InChI:   InChI=1/C13H24N4O4/c1-8(2)15-13(20)17-6-5-14-7-10(17)11(18)16-9(3)12(19)21-4/h8-10,14H,5-7H2,1-4H3,(H,15,20)(H,16,18)/t9-,10+/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)=77.6897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.359 g/mol  logS: -0.97649  SlogP: -0.9441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119677  Sterimol/B1: 2.0434  Sterimol/B2: 3.14441  Sterimol/B3: 5.11764
  Sterimol/B4: 8.53196  Sterimol/L: 13.6971 
 
 Surface and Volume Properties
  Accessible surface: 561.074  Positive charged surface: 446.939  Negative charged surface: 114.136  Volume: 287.125
  Hydrophobic surface: 398.832  Hydrophilic surface: 162.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.