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


IBS-ZINC04363750

 MMsINC code: MMs01885579
Type: Neutral
Formula: C25H23ClN2O2
SMILES:   Clc1ccc(cc1)C1=NN2C(C1)c1c(OC2c2ccc(OC(C)C)cc2)cccc1
InChI:   InChI=1/C25H23ClN2O2/c1-16(2)29-20-13-9-18(10-14-20)25-28-23(21-5-3-4-6-24(21)30-25)15-22(27-28)17-7-11-19(26)12-8-17/h3-14,16,23,25H,15H2,1-2H3/t23-,25-/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)=142.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.924 g/mol  logS: -6.64303  SlogP: 6.5605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849307  Sterimol/B1: 3.46261  Sterimol/B2: 3.9341  Sterimol/B3: 5.91503
  Sterimol/B4: 9.29618  Sterimol/L: 16.6221 
 
 Surface and Volume Properties
  Accessible surface: 699.24  Positive charged surface: 389.907  Negative charged surface: 309.333  Volume: 399.5
  Hydrophobic surface: 633.939  Hydrophilic surface: 65.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.