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


PUBCHEM-ZINC04268479

 MMsINC code: MMs03110139
Type: Neutral
Formula: C23H20N4O2
SMILES:   o1cc(cc1)-c1nc(NCCc2c3cc(OC)ccc3[nH]c2)c2c(n1)cccc2
InChI:   InChI=1/C23H20N4O2/c1-28-17-6-7-20-19(12-17)15(13-25-20)8-10-24-23-18-4-2-3-5-21(18)26-22(27-23)16-9-11-29-14-16/h2-7,9,11-14,25H,8,10H2,1H3,(H,24,26,27)

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)=75.3925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.439 g/mol  logS: -6.6961  SlogP: 5.03427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139283  Sterimol/B1: 2.57079  Sterimol/B2: 6.54508  Sterimol/B3: 6.61123
  Sterimol/B4: 8.11042  Sterimol/L: 16.7612 
 
 Surface and Volume Properties
  Accessible surface: 680.199  Positive charged surface: 396.108  Negative charged surface: 273.167  Volume: 371.625
  Hydrophobic surface: 563.697  Hydrophilic surface: 116.502
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.