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


PUBCHEM-ZINC03737745

 MMsINC code: MMs03064836
Type: Ionized
Formula: C21H24ClN2O+
SMILES:   Clc1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1cc(C)c(cc1OCC)C
InChI:   InChI=1/C21H23ClN2O/c1-4-25-19-10-13(3)12(2)9-17(19)20-21-15(7-8-23-20)16-11-14(22)5-6-18(16)24-21/h5-6,9-11,20,23-24H,4,7-8H2,1-3H3/p+1/t20-/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)=47.2917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.889 g/mol  logS: -5.5553  SlogP: 4.14121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174947  Sterimol/B1: 2.08852  Sterimol/B2: 3.00234  Sterimol/B3: 5.7958
  Sterimol/B4: 9.42603  Sterimol/L: 16.2003 
 
 Surface and Volume Properties
  Accessible surface: 628.62  Positive charged surface: 401.873  Negative charged surface: 221.324  Volume: 351.25
  Hydrophobic surface: 555.725  Hydrophilic surface: 72.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03064835
PUBCHEM-ZINC03737745