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


ANALYTICONDISCOVERY-ZINC03838839

 MMsINC code: MMs00026217
Type: Neutral
Formula: C20H36N4O5
SMILES:   OC1C(NC(=O)C(NC)CC(C)C)C=C(CC1O)C(=O)NC(CC(C)C)C(=O)N
InChI:   InChI=1/C20H36N4O5/c1-10(2)6-14(18(21)27)24-19(28)12-8-13(17(26)16(25)9-12)23-20(29)15(22-5)7-11(3)4/h8,10-11,13-17,22,25-26H,6-7,9H2,1-5H3,(H2,21,27)(H,23,29)(H,24,28)/t13-,14-,15+,16-,17-/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)=84.5024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.531 g/mol  logS: -3.24111  SlogP: -0.8266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131238  Sterimol/B1: 3.37494  Sterimol/B2: 4.42743  Sterimol/B3: 4.99644
  Sterimol/B4: 8.42778  Sterimol/L: 16.8378 
 
 Surface and Volume Properties
  Accessible surface: 739.892  Positive charged surface: 533.928  Negative charged surface: 205.964  Volume: 409.75
  Hydrophobic surface: 403.158  Hydrophilic surface: 336.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.