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


PUBCHEM-ZINC05870507

 MMsINC code: MMs03424913
Type: Neutral
Formula: C21H24N4O5
SMILES:   OC=1N(CCCC)C(=O)NC(=O)C=1\C=N\C(Cc1c2c([nH]c1)cccc2)C(OC)=O
InChI:   InChI=1/C21H24N4O5/c1-3-4-9-25-19(27)15(18(26)24-21(25)29)12-23-17(20(28)30-2)10-13-11-22-16-8-6-5-7-14(13)16/h5-8,11-12,17,22,27H,3-4,9-10H2,1-2H3,(H,24,26,29)/b23-12+/t17-/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)=47.4329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.446 g/mol  logS: -3.9789  SlogP: 2.44427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132125  Sterimol/B1: 3.22329  Sterimol/B2: 5.10172  Sterimol/B3: 5.88031
  Sterimol/B4: 8.34693  Sterimol/L: 16.7246 
 
 Surface and Volume Properties
  Accessible surface: 671.128  Positive charged surface: 471.824  Negative charged surface: 196.507  Volume: 384.375
  Hydrophobic surface: 444.635  Hydrophilic surface: 226.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.