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


PEAKDALE-ZINC01496601

 MMsINC code: MMs02610071
Type: Neutral
Formula: C19H24N4O5
SMILES:   O(c1ccccc1C(=O)NC(C(C)C)(C(=O)N)C)c1nc(OC)cc(OC)n1
InChI:   InChI=1/C19H24N4O5/c1-11(2)19(3,17(20)25)23-16(24)12-8-6-7-9-13(12)28-18-21-14(26-4)10-15(22-18)27-5/h6-11H,1-5H3,(H2,20,25)(H,23,24)/t19-/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)=89.4628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.424 g/mol  logS: -4.87812  SlogP: 1.9159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225956  Sterimol/B1: 2.52425  Sterimol/B2: 6.17308  Sterimol/B3: 6.37939
  Sterimol/B4: 7.07188  Sterimol/L: 12.7015 
 
 Surface and Volume Properties
  Accessible surface: 632.423  Positive charged surface: 442.835  Negative charged surface: 189.587  Volume: 363.375
  Hydrophobic surface: 454.001  Hydrophilic surface: 178.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.