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


ASINEX-ZINC04902733

 MMsINC code: MMs00399572
Type: Neutral
Formula: C27H28N4O
SMILES:   O=C(NC1CCN(CC1)Cc1ccccc1)c1cc2nc(n(c2cc1)-c1ccccc1)C
InChI:   InChI=1/C27H28N4O/c1-20-28-25-18-22(12-13-26(25)31(20)24-10-6-3-7-11-24)27(32)29-23-14-16-30(17-15-23)19-21-8-4-2-5-9-21/h2-13,18,23H,14-17,19H2,1H3,(H,29,32)

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)=100.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.548 g/mol  logS: -5.87904  SlogP: 4.99472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591777  Sterimol/B1: 2.41171  Sterimol/B2: 3.40807  Sterimol/B3: 5.94367
  Sterimol/B4: 7.34127  Sterimol/L: 21.0012 
 
 Surface and Volume Properties
  Accessible surface: 753.429  Positive charged surface: 474.142  Negative charged surface: 279.287  Volume: 431.625
  Hydrophobic surface: 685.074  Hydrophilic surface: 68.355
 
 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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00399573
ASINEX-ZINC04902733