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


COMGENEX-ZINC06871775

 MMsINC code: MMs01218765
Type: Neutral
Formula: C21H23F2N3O2
SMILES:   Fc1cc(ccc1)CN(CC1ON=C(C1)c1ccc(F)cc1)C(=O)NC(C)C
InChI:   InChI=1/C21H23F2N3O2/c1-14(2)24-21(27)26(12-15-4-3-5-18(23)10-15)13-19-11-20(25-28-19)16-6-8-17(22)9-7-16/h3-10,14,19H,11-13H2,1-2H3,(H,24,27)/t19-/m0/s1

Download   format file 
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)=48.5053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.43 g/mol  logS: -4.86818  SlogP: 4.3444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884433  Sterimol/B1: 2.42452  Sterimol/B2: 2.56596  Sterimol/B3: 4.81251
  Sterimol/B4: 10.3145  Sterimol/L: 18.2548 
 
 Surface and Volume Properties
  Accessible surface: 661.754  Positive charged surface: 378.129  Negative charged surface: 283.624  Volume: 365.25
  Hydrophobic surface: 556.581  Hydrophilic surface: 105.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.