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


ENAMINE-ZINC05688259

 MMsINC code: MMs01633085
Type: Neutral
Formula: C17H18N4O2
SMILES:   O=[N+]([O-])c1cc(C#N)c(NCC(N(C)C)c2ccccc2)cc1
InChI:   InChI=1/C17H18N4O2/c1-20(2)17(13-6-4-3-5-7-13)12-19-16-9-8-15(21(22)23)10-14(16)11-18/h3-10,17,19H,12H2,1-2H3/t17-/m0/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)=135.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.357 g/mol  logS: -3.98829  SlogP: 3.27678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110176  Sterimol/B1: 2.35964  Sterimol/B2: 4.06708  Sterimol/B3: 5.76743
  Sterimol/B4: 5.85897  Sterimol/L: 16.2602 
 
 Surface and Volume Properties
  Accessible surface: 549.194  Positive charged surface: 298.541  Negative charged surface: 250.653  Volume: 298.75
  Hydrophobic surface: 394.633  Hydrophilic surface: 154.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01633086
ENAMINE-ZINC05688259