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


ANALYTICONDISCOVERY-ZINC03841278

 MMsINC code: MMs00028073
Type: Neutral
Formula: C20H19ClN4O4
SMILES:   Clc1cc(N2C(=O)C3N(CCC(NC(=O)c4cccnc4)C3)C2=O)c(OC)cc1
InChI:   InChI=1/C20H19ClN4O4/c1-29-17-5-4-13(21)9-15(17)25-19(27)16-10-14(6-8-24(16)20(25)28)23-18(26)12-3-2-7-22-11-12/h2-5,7,9,11,14,16H,6,8,10H2,1H3,(H,23,26)/t14-,16-/m0/s1

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)=94.9109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.849 g/mol  logS: -3.77174  SlogP: 2.4732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512873  Sterimol/B1: 2.28435  Sterimol/B2: 3.8145  Sterimol/B3: 4.34529
  Sterimol/B4: 8.07569  Sterimol/L: 18.6125 
 
 Surface and Volume Properties
  Accessible surface: 652.774  Positive charged surface: 398.756  Negative charged surface: 254.018  Volume: 363.625
  Hydrophobic surface: 536.882  Hydrophilic surface: 115.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.