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


CHEMBRIDGE-ZINC00755839

 MMsINC code: MMs00643858
Type: Neutral
Formula: C20H27ClN4O4
SMILES:   Clc1cc2c(NC(=O)CN(C(C(C)C)C(=O)NCCN3CCOCC3)C2=O)cc1
InChI:   InChI=1/C20H27ClN4O4/c1-13(2)18(19(27)22-5-6-24-7-9-29-10-8-24)25-12-17(26)23-16-4-3-14(21)11-15(16)20(25)28/h3-4,11,13,18H,5-10,12H2,1-2H3,(H,22,27)(H,23,26)/t18-/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)=150.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.913 g/mol  logS: -3.60293  SlogP: 1.2073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859773  Sterimol/B1: 2.33385  Sterimol/B2: 5.18766  Sterimol/B3: 5.34208
  Sterimol/B4: 8.0888  Sterimol/L: 18.5939 
 
 Surface and Volume Properties
  Accessible surface: 671.093  Positive charged surface: 442.305  Negative charged surface: 228.788  Volume: 386.625
  Hydrophobic surface: 515.587  Hydrophilic surface: 155.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00643859
CHEMBRIDGE-ZINC00755839