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


FDA-ZINC01271085

 MMsINC code: MMs01725420
Type: Neutral
Formula: C19H22F2N4O3
SMILES:   Fc1c(N2CC(NC(C2)C)C)c(F)c2N(C=C(C(O)=O)C(=O)c2c1N)C1CC1
InChI:   InChI=1/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9-/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)=195.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.406 g/mol  logS: -3.40487  SlogP: 1.8672  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0959623  Sterimol/B1: 2.41641  Sterimol/B2: 5.08669  Sterimol/B3: 6.00351
  Sterimol/B4: 6.29056  Sterimol/L: 15.899 
 
 Surface and Volume Properties
  Accessible surface: 596.716  Positive charged surface: 410.397  Negative charged surface: 186.319  Volume: 344.375
  Hydrophobic surface: 322.319  Hydrophilic surface: 274.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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: no related molecules available.