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


IBS-ZINC04664199

 MMsINC code: MMs01888077
Type: Neutral
Formula: C21H20ClN3O2
SMILES:   Clc1ccc(N2C(=O)C3C(N4N(CCC4)C3c3ccc(cc3)C)C2=O)cc1
InChI:   InChI=1/C21H20ClN3O2/c1-13-3-5-14(6-4-13)18-17-19(24-12-2-11-23(18)24)21(27)25(20(17)26)16-9-7-15(22)8-10-16/h3-10,17-19H,2,11-12H2,1H3/t17-,18+,19+/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)=108.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.863 g/mol  logS: -4.68299  SlogP: 3.27952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179898  Sterimol/B1: 2.05055  Sterimol/B2: 3.73415  Sterimol/B3: 4.20185
  Sterimol/B4: 10.4772  Sterimol/L: 15.3983 
 
 Surface and Volume Properties
  Accessible surface: 600.902  Positive charged surface: 349.997  Negative charged surface: 250.905  Volume: 349.75
  Hydrophobic surface: 540.312  Hydrophilic surface: 60.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.