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


ENAMINE-ZINC03261589

 MMsINC code: MMs01337083
Type: Neutral
Formula: C27H25ClN2O4
SMILES:   Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(=O)Nc2ccccc2OCC)c1C
InChI:   InChI=1/C27H25ClN2O4/c1-4-34-25-8-6-5-7-23(25)29-26(31)16-21-17(2)30(24-14-13-20(33-3)15-22(21)24)27(32)18-9-11-19(28)12-10-18/h5-15H,4,16H2,1-3H3,(H,29,31)

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)=153.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.96 g/mol  logS: -7.23111  SlogP: 5.88009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865996  Sterimol/B1: 2.44142  Sterimol/B2: 3.45424  Sterimol/B3: 6.256
  Sterimol/B4: 10.4104  Sterimol/L: 19.7298 
 
 Surface and Volume Properties
  Accessible surface: 786.361  Positive charged surface: 461.922  Negative charged surface: 322.108  Volume: 447.5
  Hydrophobic surface: 692.822  Hydrophilic surface: 93.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.