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


IBS-ZINC05204707

 MMsINC code: MMs01929360
Type: Neutral
Formula: C18H23ClN2O3
SMILES:   Clc1ncc(cc1)COc1ccc(cc1OC)CNC(CC)CO
InChI:   InChI=1/C18H23ClN2O3/c1-3-15(11-22)20-9-13-4-6-16(17(8-13)23-2)24-12-14-5-7-18(19)21-10-14/h4-8,10,15,20,22H,3,9,11-12H2,1-2H3/t15-/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)=87.8975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.846 g/mol  logS: -3.10789  SlogP: 3.7159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618408  Sterimol/B1: 2.46335  Sterimol/B2: 3.05665  Sterimol/B3: 5.10521
  Sterimol/B4: 7.34361  Sterimol/L: 20.3499 
 
 Surface and Volume Properties
  Accessible surface: 655.348  Positive charged surface: 437.033  Negative charged surface: 218.315  Volume: 337.375
  Hydrophobic surface: 530.926  Hydrophilic surface: 124.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01929361
IBS-ZINC05204707