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


AURORAFEINCHEMIE-ZINC04027281

 MMsINC code: MMs00462113
Type: Neutral
Formula: C20H31N5O5
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(N)=N)C(O)=O
InChI:   InChI=1/C20H31N5O5/c1-20(2,3)30-19(29)25-15(12-13-8-5-4-6-9-13)16(26)24-14(17(27)28)10-7-11-23-18(21)22/h4-6,8-9,14-15H,7,10-12H2,1-3H3,(H,24,26)(H,25,29)(H,27,28)(H4,21,22,23)/t14-,15-/m0/s1

Download   format file 
Drug Similarity  |  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)=40.1918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.498 g/mol  logS: -3.54342  SlogP: 0.95504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138014  Sterimol/B1: 4.05353  Sterimol/B2: 5.16951  Sterimol/B3: 5.48412
  Sterimol/B4: 8.91367  Sterimol/L: 17.6856 
 
 Surface and Volume Properties
  Accessible surface: 734.883  Positive charged surface: 491.995  Negative charged surface: 242.889  Volume: 405.125
  Hydrophobic surface: 398.595  Hydrophilic surface: 336.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.