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


PUBCHEM-ZINC00537097

 MMsINC code: MMs02700562
Type: Neutral
Formula: C15H18Cl2N3+
SMILES:   Clc1cc(Cl)ccc1C[N+]1(CCc2n(cnc2C1)C)C
InChI:   InChI=1/C15H18Cl2N3/c1-19-10-18-14-9-20(2,6-5-15(14)19)8-11-3-4-12(16)7-13(11)17/h3-4,7,10H,5-6,8-9H2,1-2H3/q+1/t20-/m0/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)=101.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.236 g/mol  logS: -3.35037  SlogP: 4.32177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134869  Sterimol/B1: 3.21298  Sterimol/B2: 4.12991  Sterimol/B3: 4.14266
  Sterimol/B4: 4.64489  Sterimol/L: 14.8693 
 
 Surface and Volume Properties
  Accessible surface: 496.438  Positive charged surface: 318.446  Negative charged surface: 177.992  Volume: 280.875
  Hydrophobic surface: 450.553  Hydrophilic surface: 45.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.