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


OTAVA-ZINC06143726

 MMsINC code: MMs02606575
Type: Tautomer
Formula: C24H23ClN4O4
SMILES:   Clc1cc(ccc1OCC)/C(/O)=C\1/C(N(CCCn2ccnc2)C(=O)C/1=O)c1ccncc1
InChI:   InChI=1/C24H23ClN4O4/c1-2-33-19-5-4-17(14-18(19)25)22(30)20-21(16-6-8-26-9-7-16)29(24(32)23(20)31)12-3-11-28-13-10-27-15-28/h4-10,13-15,21,30H,2-3,11-12H2,1H3/b22-20-/t21-/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)=96.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.925 g/mol  logS: -4.21068  SlogP: 4.2041  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100559  Sterimol/B1: 3.25041  Sterimol/B2: 4.68227  Sterimol/B3: 5.05676
  Sterimol/B4: 9.00116  Sterimol/L: 17.6157 
 
 Surface and Volume Properties
  Accessible surface: 694.927  Positive charged surface: 452.48  Negative charged surface: 242.447  Volume: 423.125
  Hydrophobic surface: 512.234  Hydrophilic surface: 182.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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:  
   
Parent related molecule:


MMs02606574
OTAVA-ZINC06143726