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


PUBCHEM-ZINC00598829

 MMsINC code: MMs02711417
Type: Neutral
Formula: C26H26ClN3
SMILES:   Clc1cc2c(cc1)C(c1ncccc1CC2)=C1CCN(CC1)Cc1cc(cnc1)C
InChI:   InChI=1/C26H26ClN3/c1-18-13-19(16-28-15-18)17-30-11-8-20(9-12-30)25-24-7-6-23(27)14-22(24)5-4-21-3-2-10-29-26(21)25/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3

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)=134.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.968 g/mol  logS: -4.29356  SlogP: 5.71855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101297  Sterimol/B1: 2.81791  Sterimol/B2: 5.10563  Sterimol/B3: 5.25604
  Sterimol/B4: 8.02805  Sterimol/L: 16.9419 
 
 Surface and Volume Properties
  Accessible surface: 680.293  Positive charged surface: 449.422  Negative charged surface: 230.871  Volume: 405.75
  Hydrophobic surface: 651.091  Hydrophilic surface: 29.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02711418
PUBCHEM-ZINC00598829