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


ENAMINE-ZINC02663477

 MMsINC code: MMs01283774
Type: Neutral
Formula: C25H23ClN2O2
SMILES:   Clc1ccccc1C(CNC(=O)CCOc1ccccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H23ClN2O2/c26-23-12-6-4-10-19(23)21(22-16-27-24-13-7-5-11-20(22)24)17-28-25(29)14-15-30-18-8-2-1-3-9-18/h1-13,16,21,27H,14-15,17H2,(H,28,29)/t21-/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)=96.0883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.924 g/mol  logS: -5.98577  SlogP: 5.5385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760663  Sterimol/B1: 3.66821  Sterimol/B2: 3.72165  Sterimol/B3: 5.30647
  Sterimol/B4: 8.0941  Sterimol/L: 20.3001 
 
 Surface and Volume Properties
  Accessible surface: 718.935  Positive charged surface: 385.64  Negative charged surface: 328.693  Volume: 401.25
  Hydrophobic surface: 635.341  Hydrophilic surface: 83.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.