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


PUBCHEM-ZINC05433380

 MMsINC code: MMs03268547
Type: Ionized
Formula: C21H24Cl2N3O2+
SMILES:   Clc1cc(Cl)ccc1C(=O)N1CCN(CC1C)C(=O)C([NH3+])Cc1ccccc1
InChI:   InChI=1/C21H23Cl2N3O2/c1-14-13-25(21(28)19(24)11-15-5-3-2-4-6-15)9-10-26(14)20(27)17-8-7-16(22)12-18(17)23/h2-8,12,14,19H,9-11,13,24H2,1H3/p+1/t14-,19+/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)=95.0729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.348 g/mol  logS: -4.93257  SlogP: 2.51947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829419  Sterimol/B1: 2.41233  Sterimol/B2: 2.86272  Sterimol/B3: 5.46105
  Sterimol/B4: 10.3768  Sterimol/L: 16.8233 
 
 Surface and Volume Properties
  Accessible surface: 669.756  Positive charged surface: 368.19  Negative charged surface: 301.566  Volume: 392.25
  Hydrophobic surface: 552.063  Hydrophilic surface: 117.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03268546
PUBCHEM-ZINC05433380