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


ENAMINE-ZINC03456686

 MMsINC code: MMs01454442
Type: Neutral
Formula: C22H22ClN3O3
SMILES:   Clc1ccc(cc1)C1(NC(=O)N(CC(=O)NC2CCCc3c2cccc3)C1=O)C
InChI:   InChI=1/C22H22ClN3O3/c1-22(15-9-11-16(23)12-10-15)20(28)26(21(29)25-22)13-19(27)24-18-8-4-6-14-5-2-3-7-17(14)18/h2-3,5,7,9-12,18H,4,6,8,13H2,1H3,(H,24,27)(H,25,29)/t18-,22+/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)=68.7947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.889 g/mol  logS: -5.70522  SlogP: 3.70777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167963  Sterimol/B1: 2.74479  Sterimol/B2: 3.93335  Sterimol/B3: 5.71227
  Sterimol/B4: 7.73556  Sterimol/L: 15.1103 
 
 Surface and Volume Properties
  Accessible surface: 659.134  Positive charged surface: 368.998  Negative charged surface: 290.136  Volume: 373.875
  Hydrophobic surface: 530.633  Hydrophilic surface: 128.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.