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


NCID-ZINC04774341

MMsINC code: MMs02403744

Type: Ionized
Formula: C18H18Cl2N3O2-
SMILES:   ClCCN(CCCl)c1cc(C)c(N=Nc2ccc(cc2)C(=O)[O-])cc1
InChI:   InChI=1/C18H19Cl2N3O2/c1-13-12-16(23(10-8-19)11-9-20)6-7-17(13)22-21-15-4-2-14(3-5-15)18(24)25/h2-7,12H,8-11H2,1H3,(H,24,25)/p-1/b22-21+

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)=80.1835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.267 g/mol  logS: -5.12597  SlogP: 4.05792  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0330116  Sterimol/B1: 2.56514  Sterimol/B2: 2.8648  Sterimol/B3: 4.15487
  Sterimol/B4: 8.03636  Sterimol/L: 18.4126 
 
 Surface and Volume Properties
  Accessible surface: 634.903  Positive charged surface: 287.151  Negative charged surface: 347.753  Volume: 345.875
  Hydrophobic surface: 396.039  Hydrophilic surface: 238.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02403743
NCID-ZINC04774341