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


CHEMDIV-ZINC06769263

 MMsINC code: MMs01018460
Type: Neutral
Formula: C25H22FN3O2
SMILES:   Fc1ccccc1NC(=O)C(N1c2c(cccc2)C(=NCC1=O)c1ccccc1)CC
InChI:   InChI=1/C25H22FN3O2/c1-2-21(25(31)28-20-14-8-7-13-19(20)26)29-22-15-9-6-12-18(22)24(27-16-23(29)30)17-10-4-3-5-11-17/h3-15,21H,2,16H2,1H3,(H,28,31)/t21-/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)=173.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.468 g/mol  logS: -6.61779  SlogP: 4.427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112122  Sterimol/B1: 2.46447  Sterimol/B2: 2.55498  Sterimol/B3: 6.45102
  Sterimol/B4: 7.61671  Sterimol/L: 18.9909 
 
 Surface and Volume Properties
  Accessible surface: 659.969  Positive charged surface: 375.669  Negative charged surface: 284.301  Volume: 393.5
  Hydrophobic surface: 598.161  Hydrophilic surface: 61.808
 
 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.