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


IBS-ZINC05347569

 MMsINC code: MMs01942590
Type: Neutral
Formula: C16H20ClN3O
SMILES:   Clc1cc2cc([nH]c2cc1)C(=O)N(C)C1CCN(CC1)C
InChI:   InChI=1/C16H20ClN3O/c1-19-7-5-13(6-8-19)20(2)16(21)15-10-11-9-12(17)3-4-14(11)18-15/h3-4,9-10,13,18H,5-8H2,1-2H3

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)=55.2428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.809 g/mol  logS: -3.0524  SlogP: 2.9875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478703  Sterimol/B1: 3.5029  Sterimol/B2: 3.60457  Sterimol/B3: 3.76486
  Sterimol/B4: 4.40342  Sterimol/L: 18.2408 
 
 Surface and Volume Properties
  Accessible surface: 539.117  Positive charged surface: 345.997  Negative charged surface: 187.646  Volume: 292.5
  Hydrophobic surface: 494.412  Hydrophilic surface: 44.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs01942591
IBS-ZINC05347569