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


PUBCHEM-ZINC06129549

 MMsINC code: MMs03550700
Type: Neutral
Formula: C17H20Cl2N5O3+
SMILES:   Clc1cc(ccc1Cl)C[n+]1c2c([nH]c1NCC(O)C)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C17H19Cl2N5O3/c1-9(25)7-20-16-21-14-13(15(26)23(3)17(27)22(14)2)24(16)8-10-4-5-11(18)12(19)6-10/h4-6,9,25H,7-8H2,1-3H3,(H,20,21,26)/p+1/t9-/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)=15.4607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.285 g/mol  logS: -4.42329  SlogP: 2.3582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966267  Sterimol/B1: 3.81865  Sterimol/B2: 3.83229  Sterimol/B3: 4.39493
  Sterimol/B4: 9.95045  Sterimol/L: 15.2752 
 
 Surface and Volume Properties
  Accessible surface: 623.124  Positive charged surface: 403.02  Negative charged surface: 220.105  Volume: 354.75
  Hydrophobic surface: 466.368  Hydrophilic surface: 156.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 4
  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.