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


PUBCHEM-ZINC03724480

 MMsINC code: MMs03057482
Type: Neutral
Formula: C20H25ClN2O3
SMILES:   Clc1cc(C(N2CCNCC2)c2ccc(OC)cc2OC)c(OC)cc1
InChI:   InChI=1/C20H25ClN2O3/c1-24-15-5-6-16(19(13-15)26-3)20(23-10-8-22-9-11-23)17-12-14(21)4-7-18(17)25-2/h4-7,12-13,20,22H,8-11H2,1-3H3/t20-/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)=154.626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.884 g/mol  logS: -3.82544  SlogP: 3.4559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286506  Sterimol/B1: 2.29172  Sterimol/B2: 4.7045  Sterimol/B3: 5.23567
  Sterimol/B4: 9.49212  Sterimol/L: 13.5495 
 
 Surface and Volume Properties
  Accessible surface: 600.175  Positive charged surface: 450.147  Negative charged surface: 150.028  Volume: 356
  Hydrophobic surface: 556.123  Hydrophilic surface: 44.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03057483
PUBCHEM-ZINC03724480