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


ANALYTICONDISCOVERY-ZINC04260191

 MMsINC code: MMs00034297
Type: Neutral
Formula: C21H25N5O4
SMILES:   O1CCN(CC1)C(=O)N1CC2N(CC1)C(=O)C(NC2=O)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H25N5O4/c27-19-18-13-25(21(29)24-7-9-30-10-8-24)5-6-26(18)20(28)17(23-19)11-14-12-22-16-4-2-1-3-15(14)16/h1-4,12,17-18,22H,5-11,13H2,(H,23,27)/t17-,18+/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)=206.877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.462 g/mol  logS: -2.33993  SlogP: 0.17377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566926  Sterimol/B1: 2.89284  Sterimol/B2: 3.33318  Sterimol/B3: 3.64127
  Sterimol/B4: 8.95439  Sterimol/L: 16.434 
 
 Surface and Volume Properties
  Accessible surface: 636.501  Positive charged surface: 449.34  Negative charged surface: 183.625  Volume: 371
  Hydrophobic surface: 462.086  Hydrophilic surface: 174.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.