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


IBS-ZINC02238043

 MMsINC code: MMs01812399
Type: Neutral
Formula: C22H20N4O2
SMILES:   O=C1N(C(=O)C2N3N(CCC3)C(C12)c1ccc(cc1)C)c1ccc(cc1)C#N
InChI:   InChI=1/C22H20N4O2/c1-14-3-7-16(8-4-14)19-18-20(25-12-2-11-24(19)25)22(28)26(21(18)27)17-9-5-15(13-23)6-10-17/h3-10,18-20H,2,11-12H2,1H3/t18-,19-,20+/m0/s1

Download   format file 
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)=110.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.428 g/mol  logS: -4.29963  SlogP: 2.4978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11578  Sterimol/B1: 2.5054  Sterimol/B2: 3.8138  Sterimol/B3: 4.38203
  Sterimol/B4: 8.01525  Sterimol/L: 18.3163 
 
 Surface and Volume Properties
  Accessible surface: 613.757  Positive charged surface: 366.384  Negative charged surface: 247.373  Volume: 351.875
  Hydrophobic surface: 466.568  Hydrophilic surface: 147.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.