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


ASINEX-ZINC00801071

 MMsINC code: MMs00170201
Type: Neutral
Formula: C22H24ClN3O2
SMILES:   Clc1cc(C(NC(=O)CCC)c2ccc(N(C)C)cc2)c(O)c2ncccc12
InChI:   InChI=1/C22H24ClN3O2/c1-4-6-19(27)25-20(14-8-10-15(11-9-14)26(2)3)17-13-18(23)16-7-5-12-24-21(16)22(17)28/h5,7-13,20,28H,4,6H2,1-3H3,(H,25,27)/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)=101.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.906 g/mol  logS: -4.91155  SlogP: 4.761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145916  Sterimol/B1: 2.43292  Sterimol/B2: 4.20787  Sterimol/B3: 5.0294
  Sterimol/B4: 12.2225  Sterimol/L: 16.41 
 
 Surface and Volume Properties
  Accessible surface: 669.279  Positive charged surface: 448.047  Negative charged surface: 216.418  Volume: 381.125
  Hydrophobic surface: 566.258  Hydrophilic surface: 103.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.