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


CHEMDIV-ZINC06900072

 MMsINC code: MMs01058518
Type: Neutral
Formula: C23H24N4O3
SMILES:   O(C)c1cc(ccc1)CNC(=O)CN1N=Cc2c(n(c3c2cccc3)CCC)C1=O
InChI:   InChI=1/C23H24N4O3/c1-3-11-26-20-10-5-4-9-18(20)19-14-25-27(23(29)22(19)26)15-21(28)24-13-16-7-6-8-17(12-16)30-2/h4-10,12,14H,3,11,13,15H2,1-2H3,(H,24,28)

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)=95.8788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.47 g/mol  logS: -4.64332  SlogP: 3.6988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235949  Sterimol/B1: 2.03357  Sterimol/B2: 2.98768  Sterimol/B3: 3.73899
  Sterimol/B4: 9.32809  Sterimol/L: 21.474 
 
 Surface and Volume Properties
  Accessible surface: 709.767  Positive charged surface: 475.099  Negative charged surface: 229.108  Volume: 392.375
  Hydrophobic surface: 562.616  Hydrophilic surface: 147.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.