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


PUBCHEM-ZINC05160594

 MMsINC code: MMs03216188
Type: Ionized
Formula: C26H30ClN2+
SMILES:   Clc1ccc(cc1)C(CC[NH+]1CCN(CC1)c1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C26H29ClN2/c1-21-7-13-25(14-8-21)29-19-17-28(18-20-29)16-15-26(22-5-3-2-4-6-22)23-9-11-24(27)12-10-23/h2-14,26H,15-20H2,1H3/p+1/t26-/m1/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)=122.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.993 g/mol  logS: -6.21644  SlogP: 4.57552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632093  Sterimol/B1: 3.20667  Sterimol/B2: 4.83397  Sterimol/B3: 6.02748
  Sterimol/B4: 6.64174  Sterimol/L: 20.4511 
 
 Surface and Volume Properties
  Accessible surface: 739.668  Positive charged surface: 457.464  Negative charged surface: 282.205  Volume: 427.625
  Hydrophobic surface: 705.325  Hydrophilic surface: 34.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03216187
PUBCHEM-ZINC05160594