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


KEYORGANICS-ZINC04002578

 MMsINC code: MMs02115236
Type: Neutral
Formula: C26H26ClN2+
SMILES:   Clc1ccc(cc1)\C=C\c1[nH+]c2c(n1Cc1ccc(cc1)C(C)(C)C)cccc2
InChI:   InChI=1/C26H25ClN2/c1-26(2,3)21-13-8-20(9-14-21)18-29-24-7-5-4-6-23(24)28-25(29)17-12-19-10-15-22(27)16-11-19/h4-17H,18H2,1-3H3/p+1/b17-12+

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)=74.4417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.961 g/mol  logS: -8.27507  SlogP: 6.8914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132235  Sterimol/B1: 1.99612  Sterimol/B2: 3.39318  Sterimol/B3: 5.04071
  Sterimol/B4: 12.1753  Sterimol/L: 15.7002 
 
 Surface and Volume Properties
  Accessible surface: 685.364  Positive charged surface: 392.591  Negative charged surface: 292.772  Volume: 415.625
  Hydrophobic surface: 596.724  Hydrophilic surface: 88.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:  
   

Ions/Tautomers related molecules


MMs02115237
KEYORGANICS-ZINC04002578