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


COMGENEX-ZINC04880362

 MMsINC code: MMs01165787
Type: Neutral
Formula: C21H21Cl2N3O2
SMILES:   Clc1cc(-n2nc(cc2C(=O)NCCCC)-c2cc(OC)ccc2)ccc1Cl
InChI:   InChI=1/C21H21Cl2N3O2/c1-3-4-10-24-21(27)20-13-19(14-6-5-7-16(11-14)28-2)25-26(20)15-8-9-17(22)18(23)12-15/h5-9,11-13H,3-4,10H2,1-2H3,(H,24,27)

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)=78.0069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.324 g/mol  logS: -6.79618  SlogP: 5.3846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213645  Sterimol/B1: 2.36328  Sterimol/B2: 2.82325  Sterimol/B3: 3.95213
  Sterimol/B4: 12.6211  Sterimol/L: 19.3657 
 
 Surface and Volume Properties
  Accessible surface: 709.141  Positive charged surface: 396.567  Negative charged surface: 312.574  Volume: 382.625
  Hydrophobic surface: 626.124  Hydrophilic surface: 83.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.