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


PUBCHEM-ZINC03737778

 MMsINC code: MMs03064861
Type: Neutral
Formula: C21H23ClN2O2
SMILES:   Clc1cc(C2NCCc3c2[nH]c2c3cc(OC)cc2)c(OCC)cc1C
InChI:   InChI=1/C21H23ClN2O2/c1-4-26-19-9-12(2)17(22)11-16(19)20-21-14(7-8-23-20)15-10-13(25-3)5-6-18(15)24-21/h5-6,9-11,20,23-24H,4,7-8H2,1-3H3/t20-/m0/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)=86.9247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.88 g/mol  logS: -4.8427  SlogP: 4.86759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206175  Sterimol/B1: 2.39483  Sterimol/B2: 2.42201  Sterimol/B3: 7.75448
  Sterimol/B4: 8.91179  Sterimol/L: 16.7424 
 
 Surface and Volume Properties
  Accessible surface: 633.572  Positive charged surface: 412.404  Negative charged surface: 215.762  Volume: 356.625
  Hydrophobic surface: 576.758  Hydrophilic surface: 56.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03064862
PUBCHEM-ZINC03737778