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


PUBCHEM-ZINC05974791

 MMsINC code: MMs03470509
Type: Neutral
Formula: C24H21ClN2O
SMILES:   Clc1ccc(cc1)C(OCc1ccc(cc1)-c1ccccc1)Cn1ccnc1
InChI:   InChI=1/C24H21ClN2O/c25-23-12-10-22(11-13-23)24(16-27-15-14-26-18-27)28-17-19-6-8-21(9-7-19)20-4-2-1-3-5-20/h1-15,18,24H,16-17H2/t24-/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)=109.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.898 g/mol  logS: -6.72222  SlogP: 6.7899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666333  Sterimol/B1: 3.24124  Sterimol/B2: 4.07302  Sterimol/B3: 5.98288
  Sterimol/B4: 7.30599  Sterimol/L: 17.9641 
 
 Surface and Volume Properties
  Accessible surface: 667.154  Positive charged surface: 344.235  Negative charged surface: 311.848  Volume: 380.125
  Hydrophobic surface: 632.384  Hydrophilic surface: 34.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.