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


CHEMDIV-ZINC06785819

 MMsINC code: MMs01023490
Type: Neutral
Formula: C20H24Cl2N4O2
SMILES:   Clc1ccc(Cl)cc1NC(=O)NCCN1CCN(CC1)c1ccc(OC)cc1
InChI:   InChI=1/C20H24Cl2N4O2/c1-28-17-5-3-16(4-6-17)26-12-10-25(11-13-26)9-8-23-20(27)24-19-14-15(21)2-7-18(19)22/h2-7,14H,8-13H2,1H3,(H2,23,24,27)

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)=148.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.344 g/mol  logS: -4.71563  SlogP: 3.9457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328206  Sterimol/B1: 3.0622  Sterimol/B2: 4.34526  Sterimol/B3: 4.72087
  Sterimol/B4: 5.40676  Sterimol/L: 22.7409 
 
 Surface and Volume Properties
  Accessible surface: 708.321  Positive charged surface: 438.47  Negative charged surface: 269.851  Volume: 384.625
  Hydrophobic surface: 625.175  Hydrophilic surface: 83.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01023491
CHEMDIV-ZINC06785819