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


ANALYTICONDISCOVERY-ZINC05433999

 MMsINC code: MMs00037896
Type: Neutral
Formula: C25H26N4O5
SMILES:   O1C2C(OCC2OC(=O)Nc2ccc(cc2)C)C(Nc2nc(ccn2)-c2ccc(OC)cc2)C1
InChI:   InChI=1/C25H26N4O5/c1-15-3-7-17(8-4-15)27-25(30)34-21-14-33-22-20(13-32-23(21)22)29-24-26-12-11-19(28-24)16-5-9-18(31-2)10-6-16/h3-12,20-23H,13-14H2,1-2H3,(H,27,30)(H,26,28,29)/t20-,21+,22+,23+/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)=115.008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.506 g/mol  logS: -6.26163  SlogP: 3.65602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157073  Sterimol/B1: 3.38925  Sterimol/B2: 3.6241  Sterimol/B3: 4.02445
  Sterimol/B4: 4.96264  Sterimol/L: 27.3893 
 
 Surface and Volume Properties
  Accessible surface: 795.48  Positive charged surface: 563.449  Negative charged surface: 226.055  Volume: 431.375
  Hydrophobic surface: 661.459  Hydrophilic surface: 134.021
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.