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


COMGENEX-ZINC04717638

 MMsINC code: MMs01154988
Type: Neutral
Formula: C21H26N4O
SMILES:   O=C(Nc1ccc(N=Nc2ccccc2C)cc1C)NC1CCCCC1
InChI:   InChI=1/C21H26N4O/c1-15-8-6-7-11-20(15)25-24-18-12-13-19(16(2)14-18)23-21(26)22-17-9-4-3-5-10-17/h6-8,11-14,17H,3-5,9-10H2,1-2H3,(H2,22,23,26)/b25-24+

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)=61.3963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.466 g/mol  logS: -5.11307  SlogP: 6.17304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188671  Sterimol/B1: 2.35926  Sterimol/B2: 2.96872  Sterimol/B3: 3.75095
  Sterimol/B4: 8.90302  Sterimol/L: 20.4289 
 
 Surface and Volume Properties
  Accessible surface: 663.873  Positive charged surface: 437.017  Negative charged surface: 226.856  Volume: 359.25
  Hydrophobic surface: 615.795  Hydrophilic surface: 48.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.