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


CHEMBRIDGE-ZINC02836637

 MMsINC code: MMs00722976
Type: Ionized
Formula: C20H23Cl2N2O+
SMILES:   Clc1cc2c3cc(Cl)ccc3n(c2cc1)CC(O)C[NH2+]C1CCCC1
InChI:   InChI=1/C20H22Cl2N2O/c21-13-5-7-19-17(9-13)18-10-14(22)6-8-20(18)24(19)12-16(25)11-23-15-3-1-2-4-15/h5-10,15-16,23,25H,1-4,11-12H2/p+1/t16-/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)=52.4269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.323 g/mol  logS: -5.37998  SlogP: 4.2346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524229  Sterimol/B1: 3.05906  Sterimol/B2: 3.29313  Sterimol/B3: 3.62054
  Sterimol/B4: 9.42912  Sterimol/L: 16.6815 
 
 Surface and Volume Properties
  Accessible surface: 635.163  Positive charged surface: 350.473  Negative charged surface: 273.427  Volume: 356.625
  Hydrophobic surface: 591.305  Hydrophilic surface: 43.858
 
 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:


MMs00722975
CHEMBRIDGE-ZINC02836637