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


COMGENEX-ZINC06872695

 MMsINC code: MMs01219563
Type: Neutral
Formula: C22H26ClN3O3
SMILES:   Clc1ccccc1CN(CC1ON=C(C1)c1ccc(OC)cc1)C(=O)NC(C)C
InChI:   InChI=1/C22H26ClN3O3/c1-15(2)24-22(27)26(13-17-6-4-5-7-20(17)23)14-19-12-21(25-29-19)16-8-10-18(28-3)11-9-16/h4-11,15,19H,12-14H2,1-3H3,(H,24,27)/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)=80.8418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.921 g/mol  logS: -5.06289  SlogP: 4.7282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535144  Sterimol/B1: 2.51933  Sterimol/B2: 3.01172  Sterimol/B3: 4.79868
  Sterimol/B4: 10.5558  Sterimol/L: 19.6657 
 
 Surface and Volume Properties
  Accessible surface: 693.537  Positive charged surface: 445.132  Negative charged surface: 248.405  Volume: 398.375
  Hydrophobic surface: 597.682  Hydrophilic surface: 95.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.