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


COMGENEX-ZINC04157855

 MMsINC code: MMs01129812
Type: Tautomer
Formula: C22H28ClN3
SMILES:   Clc1ccc(cc1)-c1nc2n(C=CC=C2C)c1NC(CC(C)(C)C)(C)C
InChI:   InChI=1/C22H28ClN3/c1-15-8-7-13-26-19(15)24-18(16-9-11-17(23)12-10-16)20(26)25-22(5,6)14-21(2,3)4/h7-13,25H,14H2,1-6H3

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)=397.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.94 g/mol  logS: -6.59892  SlogP: 6.7178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134706  Sterimol/B1: 2.99402  Sterimol/B2: 4.84351  Sterimol/B3: 5.18294
  Sterimol/B4: 9.81094  Sterimol/L: 14.1593 
 
 Surface and Volume Properties
  Accessible surface: 601.372  Positive charged surface: 340.198  Negative charged surface: 261.174  Volume: 366.375
  Hydrophobic surface: 524.542  Hydrophilic surface: 76.83
 
 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:


MMs01129811
COMGENEX-ZINC04157855