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


CHEMBRIDGE-ZINC00447952

 MMsINC code: MMs00617853
Type: Neutral
Formula: C17H18ClN3O
SMILES:   Clc1cc(ccc1)C(=O)N1CCN(CC1)Cc1ncccc1
InChI:   InChI=1/C17H18ClN3O/c18-15-5-3-4-14(12-15)17(22)21-10-8-20(9-11-21)13-16-6-1-2-7-19-16/h1-7,12H,8-11,13H2

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)=100.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.804 g/mol  logS: -2.86872  SlogP: 2.9594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785062  Sterimol/B1: 3.07461  Sterimol/B2: 4.10768  Sterimol/B3: 4.37335
  Sterimol/B4: 5.99278  Sterimol/L: 15.0399 
 
 Surface and Volume Properties
  Accessible surface: 555.816  Positive charged surface: 342.519  Negative charged surface: 213.297  Volume: 299.5
  Hydrophobic surface: 510.068  Hydrophilic surface: 45.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00617854
CHEMBRIDGE-ZINC00447952