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


CHEMBLOCK-ZINC00710558

 MMsINC code: MMs00507285
Type: Neutral
Formula: C21H23ClN2O2
SMILES:   Clc1ccc(cc1)CCNC(=O)C1CC(=O)N(C1)c1cc(C)c(cc1)C
InChI:   InChI=1/C21H23ClN2O2/c1-14-3-8-19(11-15(14)2)24-13-17(12-20(24)25)21(26)23-10-9-16-4-6-18(22)7-5-16/h3-8,11,17H,9-10,12-13H2,1-2H3,(H,23,26)/t17-/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)=70.1763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.88 g/mol  logS: -4.95229  SlogP: 3.66861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769113  Sterimol/B1: 3.08029  Sterimol/B2: 3.66719  Sterimol/B3: 5.32772
  Sterimol/B4: 6.67349  Sterimol/L: 19.5276 
 
 Surface and Volume Properties
  Accessible surface: 660.431  Positive charged surface: 373.122  Negative charged surface: 287.308  Volume: 358.5
  Hydrophobic surface: 587.511  Hydrophilic surface: 72.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.