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


CHEMDIV-ZINC03044452

 MMsINC code: MMs00907277
Type: Neutral
Formula: C22H23ClN2O2
SMILES:   Clc1ccccc1CN1C(c2c(cccc2)C1=O)C(=O)NC1CCCCC1
InChI:   InChI=1/C22H23ClN2O2/c23-19-13-7-4-8-15(19)14-25-20(17-11-5-6-12-18(17)22(25)27)21(26)24-16-9-2-1-3-10-16/h4-8,11-13,16,20H,1-3,9-10,14H2,(H,24,26)/t20-/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)=78.7147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.891 g/mol  logS: -5.69332  SlogP: 4.8479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104784  Sterimol/B1: 2.60091  Sterimol/B2: 3.74526  Sterimol/B3: 4.1399
  Sterimol/B4: 9.80824  Sterimol/L: 15.8722 
 
 Surface and Volume Properties
  Accessible surface: 618.322  Positive charged surface: 368.22  Negative charged surface: 250.102  Volume: 364.875
  Hydrophobic surface: 555.656  Hydrophilic surface: 62.666
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.