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


PUBCHEM-ZINC02793978

 MMsINC code: MMs02928031
Type: Neutral
Formula: C21H18N4O2
SMILES:   o1nc(cc1-c1ccccc1)C(=O)N(Cc1ccc(-n2nccc2)cc1)C
InChI:   InChI=1/C21H18N4O2/c1-24(15-16-8-10-18(11-9-16)25-13-5-12-22-25)21(26)19-14-20(27-23-19)17-6-3-2-4-7-17/h2-14H,15H2,1H3

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)=105.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.401 g/mol  logS: -4.54128  SlogP: 4.0659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639719  Sterimol/B1: 2.37327  Sterimol/B2: 2.82801  Sterimol/B3: 4.67329
  Sterimol/B4: 8.21274  Sterimol/L: 19.5301 
 
 Surface and Volume Properties
  Accessible surface: 624.849  Positive charged surface: 365.741  Negative charged surface: 259.108  Volume: 344.75
  Hydrophobic surface: 538.514  Hydrophilic surface: 86.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.