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


NCID-ZINC01613479

 MMsINC code: MMs02263608
Type: Neutral
Formula: C23H22N4O
SMILES:   O=C(NCCN(C)C)c1c2nc(c3c(c2ccc1)cccc3)-c1cccnc1
InChI:   InChI=1/C23H22N4O/c1-27(2)14-13-25-23(28)20-11-5-10-19-17-8-3-4-9-18(17)21(26-22(19)20)16-7-6-12-24-15-16/h3-12,15H,13-14H2,1-2H3,(H,25,28)

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)=134.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.456 g/mol  logS: -5.03236  SlogP: 3.7414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217204  Sterimol/B1: 2.44403  Sterimol/B2: 3.84577  Sterimol/B3: 6.44666
  Sterimol/B4: 7.11454  Sterimol/L: 18.2386 
 
 Surface and Volume Properties
  Accessible surface: 656.319  Positive charged surface: 457.823  Negative charged surface: 177.679  Volume: 369.75
  Hydrophobic surface: 589.828  Hydrophilic surface: 66.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02263609
NCID-ZINC01613479