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


IFLAB-ZINC05256093

 MMsINC code: MMs02085787
Type: Neutral
Formula: C21H18ClN3O3
SMILES:   Clc1ccc(cc1)C1N(CCn2c1ccc2)C(=O)Nc1cc2OCOc2cc1
InChI:   InChI=1/C21H18ClN3O3/c22-15-5-3-14(4-6-15)20-17-2-1-9-24(17)10-11-25(20)21(26)23-16-7-8-18-19(12-16)28-13-27-18/h1-9,12,20H,10-11,13H2,(H,23,26)/t20-/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)=80.1707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.846 g/mol  logS: -4.18638  SlogP: 4.8692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106056  Sterimol/B1: 2.29637  Sterimol/B2: 3.35872  Sterimol/B3: 5.77148
  Sterimol/B4: 8.93872  Sterimol/L: 16.3336 
 
 Surface and Volume Properties
  Accessible surface: 626.44  Positive charged surface: 352.794  Negative charged surface: 273.646  Volume: 353.75
  Hydrophobic surface: 520.507  Hydrophilic surface: 105.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.