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


CHEMDIV-ZINC04834872

 MMsINC code: MMs00958512
Type: Neutral
Formula: C25H23ClN2O2
SMILES:   Clc1ccc(cc1)C1=NN2C(C1)c1c(OC2c2ccc(OCCC)cc2)cccc1
InChI:   InChI=1/C25H23ClN2O2/c1-2-15-29-20-13-9-18(10-14-20)25-28-23(21-5-3-4-6-24(21)30-25)16-22(27-28)17-7-11-19(26)12-8-17/h3-14,23,25H,2,15-16H2,1H3/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)=120.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.924 g/mol  logS: -6.51759  SlogP: 6.5621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100867  Sterimol/B1: 2.93794  Sterimol/B2: 3.71972  Sterimol/B3: 5.50869
  Sterimol/B4: 10.3718  Sterimol/L: 19.3886 
 
 Surface and Volume Properties
  Accessible surface: 705.717  Positive charged surface: 409.057  Negative charged surface: 296.66  Volume: 401.625
  Hydrophobic surface: 652.136  Hydrophilic surface: 53.581
 
 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.