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


PUBCHEM-ZINC05551268

 MMsINC code: MMs03304743
Type: Neutral
Formula: C21H24ClN3O2
SMILES:   Clc1ccc(Oc2c3c(nccc3)c(NC(CCCN)C)cc2OC)cc1
InChI:   InChI=1/C21H24ClN3O2/c1-14(5-3-11-23)25-18-13-19(26-2)21(17-6-4-12-24-20(17)18)27-16-9-7-15(22)8-10-16/h4,6-10,12-14,25H,3,5,11,23H2,1-2H3/t14-/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)=111.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.895 g/mol  logS: -4.75937  SlogP: 5.2284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973355  Sterimol/B1: 2.39276  Sterimol/B2: 3.63865  Sterimol/B3: 5.75614
  Sterimol/B4: 8.07069  Sterimol/L: 18.5898 
 
 Surface and Volume Properties
  Accessible surface: 669.763  Positive charged surface: 452.163  Negative charged surface: 213.832  Volume: 373.125
  Hydrophobic surface: 556.842  Hydrophilic surface: 112.921
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03304744
PUBCHEM-ZINC05551268