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


PUBCHEM-ZINC03873268

 MMsINC code: MMs03081819
Type: Neutral
Formula: C23H21N7O5
SMILES:   O1c2cc(ccc2OC1)CNC(=O)CC=1N(C=CN(C=1)C(OC)=O)c1nc(ncc1)-n1cc
nc1
InChI:   InChI=1/C23H21N7O5/c1-33-23(32)28-8-9-30(20-4-5-25-22(27-20)29-7-6-24-14-29)17(13-28)11-21(31)26-12-16-2-3-18-19(10-16)35-15-34-18/h2-10,13-14H,11-12,15H2,1H3,(H,26,31)

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)=110.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.465 g/mol  logS: -3.89741  SlogP: 2.5649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114059  Sterimol/B1: 2.81121  Sterimol/B2: 3.56233  Sterimol/B3: 6.24526
  Sterimol/B4: 10.2532  Sterimol/L: 19.89 
 
 Surface and Volume Properties
  Accessible surface: 759.273  Positive charged surface: 541.342  Negative charged surface: 217.93  Volume: 426.125
  Hydrophobic surface: 575.49  Hydrophilic surface: 183.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.