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


NCID-ZINC03954381

 MMsINC code: MMs02382287
Type: Ionized
Formula: C26H28ClN4O2+
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(Nc3cc(C[NH+]4CCN(CC4)C)c(O)cc3)c2cc1
InChI:   InChI=1/C26H27ClN4O2/c1-30-9-11-31(12-10-30)16-17-13-19(4-8-25(17)32)28-26-21-6-3-18(27)14-24(21)29-23-7-5-20(33-2)15-22(23)26/h3-8,13-15,32H,9-12,16H2,1-2H3,(H,28,29)/p+1

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)=119.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.989 g/mol  logS: -5.75693  SlogP: 4.0959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421021  Sterimol/B1: 3.47707  Sterimol/B2: 4.39739  Sterimol/B3: 7.54255
  Sterimol/B4: 8.11752  Sterimol/L: 19.4618 
 
 Surface and Volume Properties
  Accessible surface: 764.734  Positive charged surface: 538.839  Negative charged surface: 219.567  Volume: 445
  Hydrophobic surface: 668.964  Hydrophilic surface: 95.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02382286
NCID-ZINC03954381