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


CHEMDIV-ZINC04729410

 MMsINC code: MMs00944634
Type: Neutral
Formula: C24H23ClN2O2
SMILES:   Clc1ccc(cc1)C1NC(CC(=N1)c1ccc(OCC)cc1)c1ccccc1O
InChI:   InChI=1/C24H23ClN2O2/c1-2-29-19-13-9-16(10-14-19)21-15-22(20-5-3-4-6-23(20)28)27-24(26-21)17-7-11-18(25)12-8-17/h3-14,22,24,27-28H,2,15H2,1H3/t22-,24+/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)=88.4103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.913 g/mol  logS: -5.74872  SlogP: 5.8578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0907896  Sterimol/B1: 3.93189  Sterimol/B2: 4.68511  Sterimol/B3: 5.88735
  Sterimol/B4: 7.8069  Sterimol/L: 16.5586 
 
 Surface and Volume Properties
  Accessible surface: 683.3  Positive charged surface: 386.962  Negative charged surface: 296.338  Volume: 390
  Hydrophobic surface: 597.132  Hydrophilic surface: 86.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.