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


CHEMDIV-ZINC06749877

 MMsINC code: MMs01012623
Type: Neutral
Formula: C21H19FN4O2
SMILES:   Fc1cc2c(n3c(c2)C(=O)N(N=C3)CC(=O)NCC(C)c2ccccc2)cc1
InChI:   InChI=1/C21H19FN4O2/c1-14(15-5-3-2-4-6-15)11-23-20(27)12-26-21(28)19-10-16-9-17(22)7-8-18(16)25(19)13-24-26/h2-10,13-14H,11-12H2,1H3,(H,23,27)/t14-/m1/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)=91.1209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.407 g/mol  logS: -4.89966  SlogP: 2.9475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622313  Sterimol/B1: 2.44379  Sterimol/B2: 3.02866  Sterimol/B3: 5.28949
  Sterimol/B4: 6.22641  Sterimol/L: 20.1333 
 
 Surface and Volume Properties
  Accessible surface: 651.927  Positive charged surface: 364.83  Negative charged surface: 281.612  Volume: 350
  Hydrophobic surface: 509.167  Hydrophilic surface: 142.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.