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


ANALYTICONDISCOVERY-ZINC04260892

 MMsINC code: MMs00034860
Type: Neutral
Formula: C19H26N6O3
SMILES:   O1C2C(OCC2n2nnc(c2)CN(C)C)C(NC(=O)NCc2ccccc2)C1
InChI:   InChI=1/C19H26N6O3/c1-24(2)9-14-10-25(23-22-14)16-12-28-17-15(11-27-18(16)17)21-19(26)20-8-13-6-4-3-5-7-13/h3-7,10,15-18H,8-9,11-12H2,1-2H3,(H2,20,21,26)/t15-,16-,17+,18+/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)=64.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.456 g/mol  logS: -1.62421  SlogP: 1.1747  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0483498  Sterimol/B1: 2.49902  Sterimol/B2: 3.49888  Sterimol/B3: 3.9518
  Sterimol/B4: 7.91964  Sterimol/L: 20.3484 
 
 Surface and Volume Properties
  Accessible surface: 688.033  Positive charged surface: 499.554  Negative charged surface: 188.479  Volume: 367.625
  Hydrophobic surface: 531.139  Hydrophilic surface: 156.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00034861
ANALYTICONDISCOVERY-ZINC04260892