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


IBS-ZINC04652796

MMsINC code: MMs01887834

Type: Ionized
Formula: C22H28Cl2NO+
SMILES:   Clc1ccc(cc1)C1[NH2+]C(C(C)C(O)(C)C1CCC)c1ccc(Cl)cc1
InChI:   InChI=1/C22H27Cl2NO/c1-4-5-19-21(16-8-12-18(24)13-9-16)25-20(14(2)22(19,3)26)15-6-10-17(23)11-7-15/h6-14,19-21,25-26H,4-5H2,1-3H3/p+1/t14-,19+,20-,21+,22+/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)=72.9848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.378 g/mol  logS: -6.4485  SlogP: 5.3472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215344  Sterimol/B1: 2.5062  Sterimol/B2: 3.19074  Sterimol/B3: 5.13848
  Sterimol/B4: 9.61742  Sterimol/L: 15.6199 
 
 Surface and Volume Properties
  Accessible surface: 632.348  Positive charged surface: 339.964  Negative charged surface: 292.384  Volume: 386.125
  Hydrophobic surface: 543.231  Hydrophilic surface: 89.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs01887833
IBS-ZINC04652796