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


PUBCHEM-ZINC01005078

 MMsINC code: MMs02754962
Type: Neutral
Formula: C21H20FN5O2
SMILES:   Fc1ccc(cc1)CCNc1nc2N(C)C(=O)NC(=O)c2n1Cc1ccccc1
InChI:   InChI=1/C21H20FN5O2/c1-26-18-17(19(28)25-21(26)29)27(13-15-5-3-2-4-6-15)20(24-18)23-12-11-14-7-9-16(22)10-8-14/h2-10H,11-13H2,1H3,(H,23,24)(H,25,28,29)

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)=15.3171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.422 g/mol  logS: -5.08477  SlogP: 3.29107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920714  Sterimol/B1: 2.47905  Sterimol/B2: 2.80639  Sterimol/B3: 4.81493
  Sterimol/B4: 10.5499  Sterimol/L: 16.2387 
 
 Surface and Volume Properties
  Accessible surface: 654.659  Positive charged surface: 405.086  Negative charged surface: 249.572  Volume: 364.75
  Hydrophobic surface: 506.891  Hydrophilic surface: 147.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.