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


ENAMINE-ZINC03593687

 MMsINC code: MMs01519503
Type: Neutral
Formula: C22H24ClN3O3
SMILES:   Clc1ccccc1C1(NC(=O)N(CC(=O)Nc2c(cccc2CC)CC)C1=O)C
InChI:   InChI=1/C22H24ClN3O3/c1-4-14-9-8-10-15(5-2)19(14)24-18(27)13-26-20(28)22(3,25-21(26)29)16-11-6-7-12-17(16)23/h6-12H,4-5,13H2,1-3H3,(H,24,27)(H,25,29)/t22-/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)=110.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.905 g/mol  logS: -6.2117  SlogP: 4.18194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143396  Sterimol/B1: 2.55677  Sterimol/B2: 4.19735  Sterimol/B3: 4.89628
  Sterimol/B4: 8.0324  Sterimol/L: 14.4616 
 
 Surface and Volume Properties
  Accessible surface: 656.013  Positive charged surface: 376.9  Negative charged surface: 279.113  Volume: 384.25
  Hydrophobic surface: 497.635  Hydrophilic surface: 158.378
 
 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.