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


COMGENEX-ZINC06689501

 MMsINC code: MMs01184629
Type: Neutral
Formula: C19H24ClN3O2
SMILES:   Clc1ccccc1Cn1ccnc1CN(CC1OCCC1)C(=O)CC
InChI:   InChI=1/C19H24ClN3O2/c1-2-19(24)23(13-16-7-5-11-25-16)14-18-21-9-10-22(18)12-15-6-3-4-8-17(15)20/h3-4,6,8-10,16H,2,5,7,11-14H2,1H3/t16-/m0/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)=67.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.873 g/mol  logS: -3.16141  SlogP: 4.0352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149347  Sterimol/B1: 2.6916  Sterimol/B2: 3.54942  Sterimol/B3: 5.48908
  Sterimol/B4: 9.03265  Sterimol/L: 14.823 
 
 Surface and Volume Properties
  Accessible surface: 624.243  Positive charged surface: 419.36  Negative charged surface: 204.882  Volume: 348.875
  Hydrophobic surface: 548.111  Hydrophilic surface: 76.132
 
 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.