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


PUBCHEM-ZINC03581447

 MMsINC code: MMs03017049
Type: Neutral
Formula: C21H23F2N5O2
SMILES:   Fc1cccc(F)c1Nc1ncnc(Nc2ccc(OCC(O)CN(C)C)cc2)c1
InChI:   InChI=1/C21H23F2N5O2/c1-28(2)11-15(29)12-30-16-8-6-14(7-9-16)26-19-10-20(25-13-24-19)27-21-17(22)4-3-5-18(21)23/h3-10,13,15,29H,11-12H2,1-2H3,(H2,24,25,26,27)/t15-/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)=116.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.444 g/mol  logS: -4.48659  SlogP: 3.5433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026581  Sterimol/B1: 2.67863  Sterimol/B2: 3.73685  Sterimol/B3: 4.15064
  Sterimol/B4: 5.82845  Sterimol/L: 22.3529 
 
 Surface and Volume Properties
  Accessible surface: 714.621  Positive charged surface: 491.307  Negative charged surface: 223.314  Volume: 379.375
  Hydrophobic surface: 558.823  Hydrophilic surface: 155.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03017050
PUBCHEM-ZINC03581447