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


PUBCHEM-ZINC06547693

 MMsINC code: MMs03790872
Type: Neutral
Formula: C17H19Cl2N3
SMILES:   Clc1cc(ccc1Cl)C(N1CCNCC1)c1ncccc1C
InChI:   InChI=1/C17H19Cl2N3/c1-12-3-2-6-21-16(12)17(22-9-7-20-8-10-22)13-4-5-14(18)15(19)11-13/h2-6,11,17,20H,7-10H2,1H3/t17-/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)=108.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.266 g/mol  logS: -3.46384  SlogP: 3.78692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.353509  Sterimol/B1: 2.03569  Sterimol/B2: 3.41608  Sterimol/B3: 6.87108
  Sterimol/B4: 9.04615  Sterimol/L: 11.4522 
 
 Surface and Volume Properties
  Accessible surface: 552.457  Positive charged surface: 330.162  Negative charged surface: 222.294  Volume: 310.75
  Hydrophobic surface: 518.959  Hydrophilic surface: 33.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs03790873
PUBCHEM-ZINC06547693