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


PUBCHEM-ZINC06380791

 MMsINC code: MMs03694768
Type: Neutral
Formula: C21H20ClN3O2
SMILES:   Clc1cc(OCC)c(OCC)cc1\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C
InChI:   InChI=1/C21H20ClN3O2/c1-4-26-19-10-14(16(22)11-20(19)27-5-2)9-15(12-23)21-24-17-7-6-13(3)8-18(17)25-21/h6-11H,4-5H2,1-3H3,(H,24,25)/b15-9-

Download   format file 
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)=101.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.863 g/mol  logS: -6.23403  SlogP: 5.3863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217781  Sterimol/B1: 2.23226  Sterimol/B2: 2.93709  Sterimol/B3: 7.14915
  Sterimol/B4: 9.52717  Sterimol/L: 15.2743 
 
 Surface and Volume Properties
  Accessible surface: 650.53  Positive charged surface: 382.938  Negative charged surface: 267.592  Volume: 361.5
  Hydrophobic surface: 495.9  Hydrophilic surface: 154.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.