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


COMGENEX-ZINC00319945

 MMsINC code: MMs01121696
Type: Tautomer
Formula: C20H22ClN3
SMILES:   Clc1cc(ccc1)-c1nc2n(C=CC(=C2)C)c1NC1CCCCC1
InChI:   InChI=1/C20H22ClN3/c1-14-10-11-24-18(12-14)23-19(15-6-5-7-16(21)13-15)20(24)22-17-8-3-2-4-9-17/h5-7,10-13,17,22H,2-4,8-9H2,1H3

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)=173.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.87 g/mol  logS: -5.65445  SlogP: 5.8357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765909  Sterimol/B1: 2.13539  Sterimol/B2: 3.01373  Sterimol/B3: 3.80032
  Sterimol/B4: 10.5221  Sterimol/L: 13.8428 
 
 Surface and Volume Properties
  Accessible surface: 586.285  Positive charged surface: 334.319  Negative charged surface: 251.966  Volume: 330.125
  Hydrophobic surface: 569.923  Hydrophilic surface: 16.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:  
   
Parent related molecule:


MMs01121695
COMGENEX-ZINC00319945