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


NCID-ZINC04522515

 MMsINC code: MMs02389227
Type: Ionized
Formula: C25H27ClN3O+
SMILES:   Clc1cc2nc3c(cccc3C)c(Nc3cc(C[NH+](CC)CC)c(O)cc3)c2cc1
InChI:   InChI=1/C25H26ClN3O/c1-4-29(5-2)15-17-13-19(10-12-23(17)30)27-25-20-11-9-18(26)14-22(20)28-24-16(3)7-6-8-21(24)25/h6-14,30H,4-5,15H2,1-3H3,(H,27,28)/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)=84.6574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.964 g/mol  logS: -6.47471  SlogP: 5.49012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550888  Sterimol/B1: 3.84937  Sterimol/B2: 4.02219  Sterimol/B3: 5.0839
  Sterimol/B4: 7.58474  Sterimol/L: 17.9097 
 
 Surface and Volume Properties
  Accessible surface: 711.748  Positive charged surface: 440.085  Negative charged surface: 264.611  Volume: 418.875
  Hydrophobic surface: 602.845  Hydrophilic surface: 108.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02389226
NCID-ZINC04522515