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


ANALYTICONDISCOVERY-ZINC08299414

 MMsINC code: MMs00040880
Type: Neutral
Formula: C19H20N4O5
SMILES:   O1C2C(OCC2NC(=O)C)C(Nc2nc(ccn2)-c2cc3OCOc3cc2)C1
InChI:   InChI=1/C19H20N4O5/c1-10(24)21-13-7-25-18-14(8-26-17(13)18)23-19-20-5-4-12(22-19)11-2-3-15-16(6-11)28-9-27-15/h2-6,13-14,17-18H,7-9H2,1H3,(H,21,24)(H,20,22,23)/t13-,14-,17+,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)=85.5515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.392 g/mol  logS: -3.79911  SlogP: 0.9551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257453  Sterimol/B1: 3.32139  Sterimol/B2: 3.434  Sterimol/B3: 3.79954
  Sterimol/B4: 7.85149  Sterimol/L: 20.3066 
 
 Surface and Volume Properties
  Accessible surface: 642.625  Positive charged surface: 459.865  Negative charged surface: 177.866  Volume: 345.375
  Hydrophobic surface: 468.022  Hydrophilic surface: 174.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.