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


IBS-ZINC04703425

 MMsINC code: MMs01889114
Type: Neutral
Formula: C17H24ClN3O
SMILES:   Clc1cc(ccc1)C(=O)N1CCC(N2CCN(CC2)C)CC1
InChI:   InChI=1/C17H24ClN3O/c1-19-9-11-20(12-10-19)16-5-7-21(8-6-16)17(22)14-3-2-4-15(18)13-14/h2-4,13,16H,5-12H2,1H3

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)=88.7715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.852 g/mol  logS: -2.65631  SlogP: 2.192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703039  Sterimol/B1: 3.34802  Sterimol/B2: 3.57932  Sterimol/B3: 4.61833
  Sterimol/B4: 5.66511  Sterimol/L: 16.6964 
 
 Surface and Volume Properties
  Accessible surface: 565.209  Positive charged surface: 400.807  Negative charged surface: 164.402  Volume: 311.875
  Hydrophobic surface: 527.184  Hydrophilic surface: 38.025
 
 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


MMs01889115
IBS-ZINC04703425