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


MAYBRIDGE-ZINC04334008

 MMsINC code: MMs02167589
Type: Neutral
Formula: C21H22N4O5
SMILES:   O=C1NCCN(C(=O)Nc2ccccc2)C1CC(=O)Nc1cc(ccc1)C(OC)=O
InChI:   InChI=1/C21H22N4O5/c1-30-20(28)14-6-5-9-16(12-14)23-18(26)13-17-19(27)22-10-11-25(17)21(29)24-15-7-3-2-4-8-15/h2-9,12,17H,10-11,13H2,1H3,(H,22,27)(H,23,26)(H,24,29)/t17-/m1/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)=129.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.43 g/mol  logS: -3.90369  SlogP: 1.8343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171503  Sterimol/B1: 2.40749  Sterimol/B2: 4.78546  Sterimol/B3: 6.41211
  Sterimol/B4: 8.68034  Sterimol/L: 16.24 
 
 Surface and Volume Properties
  Accessible surface: 675.011  Positive charged surface: 462.359  Negative charged surface: 212.652  Volume: 372.875
  Hydrophobic surface: 521.988  Hydrophilic surface: 153.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.