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


CHEMDIV-ZINC06743844

 MMsINC code: MMs01008501
Type: Neutral
Formula: C25H34ClNO2
SMILES:   Clc1ccc(cc1)C(C(O)(CCCC)c1ccc(cc1)CC)CN1CCOCC1
InChI:   InChI=1/C25H34ClNO2/c1-3-5-14-25(28,22-10-6-20(4-2)7-11-22)24(19-27-15-17-29-18-16-27)21-8-12-23(26)13-9-21/h6-13,24,28H,3-5,14-19H2,1-2H3/t24-,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)=126.95 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.005 g/mol  logS: -6.33205  SlogP: 5.70767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158307  Sterimol/B1: 2.37158  Sterimol/B2: 3.75176  Sterimol/B3: 4.43751
  Sterimol/B4: 10.9551  Sterimol/L: 14.1557 
 
 Surface and Volume Properties
  Accessible surface: 709.193  Positive charged surface: 486.251  Negative charged surface: 222.942  Volume: 426.25
  Hydrophobic surface: 633.906  Hydrophilic surface: 75.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01008502
CHEMDIV-ZINC06743844