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


ENAMINE-ZINC03221888

 MMsINC code: MMs01313936
Type: Neutral
Formula: C21H17N4O3+
SMILES:   O=C1N(C(C(=O)C(C#N)c2[nH+]c3c(n2C)cccc3)C)C(=O)c2c1cccc2
InChI:   InChI=1/C21H16N4O3/c1-12(25-20(27)13-7-3-4-8-14(13)21(25)28)18(26)15(11-22)19-23-16-9-5-6-10-17(16)24(19)2/h3-10,12,15H,1-2H3/p+1/t12-,15-/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)=34.1092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.392 g/mol  logS: -4.79573  SlogP: 2.21258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176578  Sterimol/B1: 3.0327  Sterimol/B2: 3.72962  Sterimol/B3: 4.81569
  Sterimol/B4: 8.65877  Sterimol/L: 14.3885 
 
 Surface and Volume Properties
  Accessible surface: 610.631  Positive charged surface: 341.8  Negative charged surface: 268.831  Volume: 346.375
  Hydrophobic surface: 412.651  Hydrophilic surface: 197.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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


MMs01313937
ENAMINE-ZINC03221888