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


OTAVA-ZINC01916693

 MMsINC code: MMs02566687
Type: Neutral
Formula: C24H22ClNO
SMILES:   Clc1cc/2c(OC(=C\C\2=N/CC/C(=C\C=C)/C=C\C)c2ccccc2)cc1
InChI:   InChI=1/C24H22ClNO/c1-3-8-18(9-4-2)14-15-26-22-17-24(19-10-6-5-7-11-19)27-23-13-12-20(25)16-21(22)23/h3-13,16-17H,1,14-15H2,2H3/b9-4-,18-8+,26-22+

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)=108.852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.899 g/mol  logS: -8.66499  SlogP: 6.6412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814591  Sterimol/B1: 2.39763  Sterimol/B2: 6.15972  Sterimol/B3: 6.38773
  Sterimol/B4: 8.95023  Sterimol/L: 16.2614 
 
 Surface and Volume Properties
  Accessible surface: 678.4  Positive charged surface: 358.717  Negative charged surface: 319.684  Volume: 381.125
  Hydrophobic surface: 616.756  Hydrophilic surface: 61.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.