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


NCID-ZINC01613481

 MMsINC code: MMs02263612
Type: Neutral
Formula: C23H22N4O
SMILES:   O=C(NCCN(C)C)c1c2nc(c3c(c2ccc1)cccc3)-c1ccncc1
InChI:   InChI=1/C23H22N4O/c1-27(2)15-14-25-23(28)20-9-5-8-19-17-6-3-4-7-18(17)21(26-22(19)20)16-10-12-24-13-11-16/h3-13H,14-15H2,1-2H3,(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)=131.866 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: 0.023612  Sterimol/B1: 2.43296  Sterimol/B2: 3.82462  Sterimol/B3: 6.32079
  Sterimol/B4: 6.61035  Sterimol/L: 18.2624 
 
 Surface and Volume Properties
  Accessible surface: 657.992  Positive charged surface: 465.665  Negative charged surface: 171.509  Volume: 368.75
  Hydrophobic surface: 590.204  Hydrophilic surface: 67.788
 
 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


MMs02263613
NCID-ZINC01613481