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


IBS-ZINC05460481

 MMsINC code: MMs01950587
Type: Neutral
Formula: C25H25ClN3+
SMILES:   Clc1ccc(cc1)C1Nc2[nH+]c3c(n2C(C1)c1ccc(cc1)C(C)C)cccc3
InChI:   InChI=1/C25H24ClN3/c1-16(2)17-7-9-19(10-8-17)24-15-22(18-11-13-20(26)14-12-18)28-25-27-21-5-3-4-6-23(21)29(24)25/h3-14,16,22,24H,15H2,1-2H3,(H,27,28)/p+1/t22-,24-/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)=27.0378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.949 g/mol  logS: -8.19746  SlogP: 6.5695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131839  Sterimol/B1: 3.1683  Sterimol/B2: 3.44119  Sterimol/B3: 5.55018
  Sterimol/B4: 9.48131  Sterimol/L: 17.0594 
 
 Surface and Volume Properties
  Accessible surface: 677.594  Positive charged surface: 408.968  Negative charged surface: 268.625  Volume: 399.75
  Hydrophobic surface: 579.478  Hydrophilic surface: 98.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01950588
IBS-ZINC05460481