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


ENAMINE-ZINC02616368

 MMsINC code: MMs01252660
Type: Ionized
Formula: C19H22Cl2N3O2+
SMILES:   Clc1cc(Cl)ccc1NC(=O)C([NH+]1CCN(CC1)c1ccccc1O)C
InChI:   InChI=1/C19H21Cl2N3O2/c1-13(19(26)22-16-7-6-14(20)12-15(16)21)23-8-10-24(11-9-23)17-4-2-3-5-18(17)25/h2-7,12-13,25H,8-11H2,1H3,(H,22,26)/p+1/t13-/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)=119.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.31 g/mol  logS: -4.7649  SlogP: 2.4311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587701  Sterimol/B1: 2.14164  Sterimol/B2: 3.27674  Sterimol/B3: 4.30744
  Sterimol/B4: 7.07946  Sterimol/L: 20.3241 
 
 Surface and Volume Properties
  Accessible surface: 639.052  Positive charged surface: 343.269  Negative charged surface: 295.783  Volume: 362.375
  Hydrophobic surface: 546.669  Hydrophilic surface: 92.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01252659
ENAMINE-ZINC02616368