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


CHEMBLOCK-ZINC04709333

 MMsINC code: MMs00571881
Type: Neutral
Formula: C23H20N6O2
SMILES:   O(c1ccc(NC=2NC(=NC3(N=2)c2c(N(C)C3=O)cccc2)N)cc1)c1ccccc1
InChI:   InChI=1/C23H20N6O2/c1-29-19-10-6-5-9-18(19)23(20(29)30)27-21(24)26-22(28-23)25-15-11-13-17(14-12-15)31-16-7-3-2-4-8-16/h2-14H,1H3,(H4,24,25,26,27,28)/t23-/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)=81.9127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.453 g/mol  logS: -5.9526  SlogP: 3.3056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126639  Sterimol/B1: 2.44781  Sterimol/B2: 3.90893  Sterimol/B3: 7.30376
  Sterimol/B4: 7.84947  Sterimol/L: 17.22 
 
 Surface and Volume Properties
  Accessible surface: 683.571  Positive charged surface: 431.428  Negative charged surface: 252.143  Volume: 384.375
  Hydrophobic surface: 521.887  Hydrophilic surface: 161.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.