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


ENAMINE-ZINC03189798

 MMsINC code: MMs01300740
Type: Neutral
Formula: C23H20ClN3O
SMILES:   Clc1ccc(cc1)C1C2C(Nc3n(nc(c13)C)-c1ccccc1)=CCCC2=O
InChI:   InChI=1/C23H20ClN3O/c1-14-20-21(15-10-12-16(24)13-11-15)22-18(8-5-9-19(22)28)25-23(20)27(26-14)17-6-3-2-4-7-17/h2-4,6-8,10-13,21-22,25H,5,9H2,1H3/t21-,22+/m1/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)=123.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.886 g/mol  logS: -5.0924  SlogP: 5.25452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964884  Sterimol/B1: 2.55429  Sterimol/B2: 2.82928  Sterimol/B3: 5.71482
  Sterimol/B4: 9.29302  Sterimol/L: 16.4433 
 
 Surface and Volume Properties
  Accessible surface: 613.456  Positive charged surface: 323.351  Negative charged surface: 290.106  Volume: 364.375
  Hydrophobic surface: 547.283  Hydrophilic surface: 66.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.