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


PUBCHEM-ZINC04710004

 MMsINC code: MMs03161833
Type: Neutral
Formula: C25H27ClN2O2
SMILES:   Clc1cc(NC(=O)N(Cc2cc(OCc3ccccc3)ccc2)C(CC)C)ccc1
InChI:   InChI=1/C25H27ClN2O2/c1-3-19(2)28(25(29)27-23-13-8-12-22(26)16-23)17-21-11-7-14-24(15-21)30-18-20-9-5-4-6-10-20/h4-16,19H,3,17-18H2,1-2H3,(H,27,29)/t19-/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)=100.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.956 g/mol  logS: -6.49886  SlogP: 7.2844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10146  Sterimol/B1: 2.17679  Sterimol/B2: 3.1015  Sterimol/B3: 6.05241
  Sterimol/B4: 10.0642  Sterimol/L: 19.5828 
 
 Surface and Volume Properties
  Accessible surface: 726.148  Positive charged surface: 391.667  Negative charged surface: 334.481  Volume: 418.75
  Hydrophobic surface: 655.909  Hydrophilic surface: 70.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.