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


IFLAB-ZINC04315254

 MMsINC code: MMs02039323
Type: Neutral
Formula: C20H20Cl2N4O
SMILES:   Clc1cc(NC(=O)CN2CCC(CC2)c2[nH]c3c(n2)cccc3)ccc1Cl
InChI:   InChI=1/C20H20Cl2N4O/c21-15-6-5-14(11-16(15)22)23-19(27)12-26-9-7-13(8-10-26)20-24-17-3-1-2-4-18(17)25-20/h1-6,11,13H,7-10,12H2,(H,23,27)(H,24,25)

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)=84.0247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.313 g/mol  logS: -5.46127  SlogP: 4.6878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302995  Sterimol/B1: 3.17727  Sterimol/B2: 3.53803  Sterimol/B3: 3.7558
  Sterimol/B4: 6.75921  Sterimol/L: 20.5672 
 
 Surface and Volume Properties
  Accessible surface: 663.94  Positive charged surface: 371.185  Negative charged surface: 292.755  Volume: 361.375
  Hydrophobic surface: 589.399  Hydrophilic surface: 74.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02039324
IFLAB-ZINC04315254