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


ENAMINE-ZINC02626394

 MMsINC code: MMs01259079
Type: Neutral
Formula: C25H20ClN3O
SMILES:   Clc1ccccc1C1c2c([nH]c3c2cccc3)C2(NC1)c1c(NC2=O)c(ccc1)C
InChI:   InChI=1/C25H20ClN3O/c1-14-7-6-10-18-22(14)29-24(30)25(18)23-21(16-9-3-5-12-20(16)28-23)17(13-27-25)15-8-2-4-11-19(15)26/h2-12,17,27-28H,13H2,1H3,(H,29,30)/t17-,25-/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)=124.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.908 g/mol  logS: -6.40812  SlogP: 5.37202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137027  Sterimol/B1: 2.86576  Sterimol/B2: 3.89187  Sterimol/B3: 6.17525
  Sterimol/B4: 7.23588  Sterimol/L: 16.022 
 
 Surface and Volume Properties
  Accessible surface: 629.164  Positive charged surface: 339.406  Negative charged surface: 286.211  Volume: 384.375
  Hydrophobic surface: 545.629  Hydrophilic surface: 83.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.