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


ASINEX-ZINC04478264

 MMsINC code: MMs00340324
Type: Neutral
Formula: C21H24Cl2N2O
SMILES:   Clc1ccc(cc1)C1NC(C(C)/C(=N/O)/C1CCC)c1ccc(Cl)cc1
InChI:   InChI=1/C21H24Cl2N2O/c1-3-4-18-20(25-26)13(2)19(14-5-9-16(22)10-6-14)24-21(18)15-7-11-17(23)12-8-15/h5-13,18-19,21,24,26H,3-4H2,1-2H3/b25-20-/t13-,18-,19-,21+/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)=178.505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.342 g/mol  logS: -5.85509  SlogP: 6.4526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.406439  Sterimol/B1: 2.2179  Sterimol/B2: 5.0915  Sterimol/B3: 5.52557
  Sterimol/B4: 8.12893  Sterimol/L: 14.4428 
 
 Surface and Volume Properties
  Accessible surface: 595.661  Positive charged surface: 306.569  Negative charged surface: 289.093  Volume: 362.25
  Hydrophobic surface: 494.266  Hydrophilic surface: 101.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.