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


PUBCHEM-ZINC06382157

 MMsINC code: MMs03696782
Type: Neutral
Formula: C22H28ClN5
SMILES:   Clc1ccc(cc1)-c1nc2nccc(NC(CCCN(CC)CC)C)c2nc1
InChI:   InChI=1/C22H28ClN5/c1-4-28(5-2)14-6-7-16(3)26-19-12-13-24-22-21(19)25-15-20(27-22)17-8-10-18(23)11-9-17/h8-13,15-16H,4-7,14H2,1-3H3,(H,24,26,27)/t16-/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)=122.947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.954 g/mol  logS: -5.34455  SlogP: 5.2676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991879  Sterimol/B1: 2.43382  Sterimol/B2: 3.32914  Sterimol/B3: 6.6734
  Sterimol/B4: 8.02964  Sterimol/L: 18.8456 
 
 Surface and Volume Properties
  Accessible surface: 720.458  Positive charged surface: 472.975  Negative charged surface: 242.195  Volume: 400.75
  Hydrophobic surface: 592.261  Hydrophilic surface: 128.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03696783
PUBCHEM-ZINC06382157