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


CHEMSTAR-ZINC04048201

 MMsINC code: MMs01090517
Type: Neutral
Formula: C25H21ClN4O2
SMILES:   Clc1ccc(N=Nc2cc(C(=O)Nc3ccccc3N(C)C)c(O)c3c2cccc3)cc1
InChI:   InChI=1/C25H21ClN4O2/c1-30(2)23-10-6-5-9-21(23)27-25(32)20-15-22(18-7-3-4-8-19(18)24(20)31)29-28-17-13-11-16(26)12-14-17/h3-15,31H,1-2H3,(H,27,32)/b29-28-

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)=240.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.922 g/mol  logS: -7.4253  SlogP: 6.9325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123415  Sterimol/B1: 2.20419  Sterimol/B2: 5.10346  Sterimol/B3: 6.33401
  Sterimol/B4: 8.12599  Sterimol/L: 16.1185 
 
 Surface and Volume Properties
  Accessible surface: 648.855  Positive charged surface: 352.272  Negative charged surface: 289.657  Volume: 407.375
  Hydrophobic surface: 593.788  Hydrophilic surface: 55.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.