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


PUBCHEM-ZINC03699290

 MMsINC code: MMs03047873
Type: Ionized
Formula: C19H24Cl2N2O+2
SMILES:   Clc1cc(ccc1Cl)C([NH+]1CCC[NH2+]CC1)c1cc(OC)ccc1
InChI:   InChI=1/C19H22Cl2N2O/c1-24-16-5-2-4-14(12-16)19(23-10-3-8-22-9-11-23)15-6-7-17(20)18(21)13-15/h2,4-7,12-13,19,22H,3,8-11H2,1H3/p+2/t19-/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)=107.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.32 g/mol  logS: -4.61196  SlogP: 2.0389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170713  Sterimol/B1: 3.02844  Sterimol/B2: 4.2843  Sterimol/B3: 5.24776
  Sterimol/B4: 9.55645  Sterimol/L: 14.2794 
 
 Surface and Volume Properties
  Accessible surface: 605.252  Positive charged surface: 395.076  Negative charged surface: 210.176  Volume: 354
  Hydrophobic surface: 537.291  Hydrophilic surface: 67.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs03047872
PUBCHEM-ZINC03699290