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


IBS-ZINC05343999

 MMsINC code: MMs01940913
Type: Neutral
Formula: C21H20ClN3O3
SMILES:   Clc1ccc(cc1)C1N(CCO)C(=O)c2[nH]nc(c12)-c1cc(cc(C)c1O)C
InChI:   InChI=1/C21H20ClN3O3/c1-11-9-12(2)20(27)15(10-11)17-16-18(24-23-17)21(28)25(7-8-26)19(16)13-3-5-14(22)6-4-13/h3-6,9-10,19,26-27H,7-8H2,1-2H3,(H,23,24)/t19-/m0/s1

Download   format file 
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)=115.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.862 g/mol  logS: -5.10365  SlogP: 3.68554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142818  Sterimol/B1: 2.56046  Sterimol/B2: 3.51875  Sterimol/B3: 6.34418
  Sterimol/B4: 8.5024  Sterimol/L: 15.2443 
 
 Surface and Volume Properties
  Accessible surface: 593.473  Positive charged surface: 364.404  Negative charged surface: 229.069  Volume: 360.875
  Hydrophobic surface: 439.086  Hydrophilic surface: 154.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.