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


ENAMINE-ZINC03220637

 MMsINC code: MMs01313139
Type: Neutral
Formula: C24H20N4O
SMILES:   O=C(NC(Cc1c2c([nH]c1)cccc2)c1[nH]c2c(n1)cccc2)c1ccccc1
InChI:   InChI=1/C24H20N4O/c29-24(16-8-2-1-3-9-16)28-22(23-26-20-12-6-7-13-21(20)27-23)14-17-15-25-19-11-5-4-10-18(17)19/h1-13,15,22,25H,14H2,(H,26,27)(H,28,29)/t22-/m1/s1

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)=72.0257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.451 g/mol  logS: -5.6697  SlogP: 4.85347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158869  Sterimol/B1: 2.53969  Sterimol/B2: 3.92721  Sterimol/B3: 4.22283
  Sterimol/B4: 11.7453  Sterimol/L: 16.2542 
 
 Surface and Volume Properties
  Accessible surface: 669.912  Positive charged surface: 368.668  Negative charged surface: 297.432  Volume: 373
  Hydrophobic surface: 565.066  Hydrophilic surface: 104.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.