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


IBS-ZINC02326943

 MMsINC code: MMs01833271
Type: Neutral
Formula: C15H17ClN2O2
SMILES:   Clc1cc2c(OC(=O)C=C2CN2CCN(CC2)C)cc1
InChI:   InChI=1/C15H17ClN2O2/c1-17-4-6-18(7-5-17)10-11-8-15(19)20-14-3-2-12(16)9-13(11)14/h2-3,8-9H,4-7,10H2,1H3

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)=83.4134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.766 g/mol  logS: -3.4595  SlogP: 1.8898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145736  Sterimol/B1: 2.23991  Sterimol/B2: 4.97907  Sterimol/B3: 5.67181
  Sterimol/B4: 5.96111  Sterimol/L: 13.6395 
 
 Surface and Volume Properties
  Accessible surface: 506.371  Positive charged surface: 331.565  Negative charged surface: 174.806  Volume: 270
  Hydrophobic surface: 432.424  Hydrophilic surface: 73.947
 
 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


MMs01833272
IBS-ZINC02326943