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


IBS-ZINC05016727

 MMsINC code: MMs01911502
Type: Ionized
Formula: C22H25ClN3O3+
SMILES:   Clc1ccc(cc1)C\1N(CC[NH+](CC)CC)C(=O)C(=O)/C/1=C(\O)/c1ccncc1
InChI:   InChI=1/C22H24ClN3O3/c1-3-25(4-2)13-14-26-19(15-5-7-17(23)8-6-15)18(21(28)22(26)29)20(27)16-9-11-24-12-10-16/h5-12,19,27H,3-4,13-14H2,1-2H3/p+1/b20-18+/t19-/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)=78.4108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.913 g/mol  logS: -3.86667  SlogP: 2.1769  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.148718  Sterimol/B1: 2.26271  Sterimol/B2: 4.89847  Sterimol/B3: 6.66151
  Sterimol/B4: 8.77196  Sterimol/L: 16.5506 
 
 Surface and Volume Properties
  Accessible surface: 690.975  Positive charged surface: 438.106  Negative charged surface: 252.869  Volume: 401.375
  Hydrophobic surface: 522.131  Hydrophilic surface: 168.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01911496
IBS-ZINC05016727