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


PUBCHEM-ZINC03729029

 MMsINC code: MMs03060073
Type: Ionized
Formula: C20H26ClN2O+
SMILES:   Clc1cc(C([NH+]2CCNCC2)c2ccc(cc2C)C)c(OC)cc1
InChI:   InChI=1/C20H25ClN2O/c1-14-4-6-17(15(2)12-14)20(23-10-8-22-9-11-23)18-13-16(21)5-7-19(18)24-3/h4-7,12-13,20,22H,8-11H2,1-3H3/p+1/t20-/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)=91.4125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.894 g/mol  logS: -4.64813  SlogP: 2.63844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.340406  Sterimol/B1: 4.83419  Sterimol/B2: 4.91467  Sterimol/B3: 6.24576
  Sterimol/B4: 6.53417  Sterimol/L: 12.9392 
 
 Surface and Volume Properties
  Accessible surface: 603.125  Positive charged surface: 412.119  Negative charged surface: 191.006  Volume: 354
  Hydrophobic surface: 562.91  Hydrophilic surface: 40.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03060072
PUBCHEM-ZINC03729029