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


COMGENEX-ZINC06723379

 MMsINC code: MMs01194069
Type: Neutral
Formula: C18H22ClN3O2
SMILES:   Clc1ccccc1Cn1ccnc1CN(CC1OCCC1)C(=O)C
InChI:   InChI=1/C18H22ClN3O2/c1-14(23)22(12-16-6-4-10-24-16)13-18-20-8-9-21(18)11-15-5-2-3-7-17(15)19/h2-3,5,7-9,16H,4,6,10-13H2,1H3/t16-/m1/s1

Download   format file 
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)=65.3165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.846 g/mol  logS: -2.95964  SlogP: 3.6451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740262  Sterimol/B1: 2.37761  Sterimol/B2: 3.10073  Sterimol/B3: 4.3555
  Sterimol/B4: 7.18924  Sterimol/L: 17.5745 
 
 Surface and Volume Properties
  Accessible surface: 586.717  Positive charged surface: 390.654  Negative charged surface: 196.063  Volume: 334.125
  Hydrophobic surface: 527.392  Hydrophilic surface: 59.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.