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


CHEMBRIDGE-ZINC00719704

 MMsINC code: MMs00641977
Type: Neutral
Formula: C20H25ClN2O3
SMILES:   Clc1ccc(OCC(O)CN2CCN(CC2)c2ccc(OC)cc2)cc1
InChI:   InChI=1/C20H25ClN2O3/c1-25-19-8-4-17(5-9-19)23-12-10-22(11-13-23)14-18(24)15-26-20-6-2-16(21)3-7-20/h2-9,18,24H,10-15H2,1H3/t18-/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)=171.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.884 g/mol  logS: -3.78587  SlogP: 2.9105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200606  Sterimol/B1: 2.49205  Sterimol/B2: 3.43193  Sterimol/B3: 3.55931
  Sterimol/B4: 5.96516  Sterimol/L: 23.3753 
 
 Surface and Volume Properties
  Accessible surface: 671.074  Positive charged surface: 439.559  Negative charged surface: 231.515  Volume: 362.625
  Hydrophobic surface: 601.343  Hydrophilic surface: 69.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00641978
CHEMBRIDGE-ZINC00719704