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


COMGENEX-ZINC06724784

 MMsINC code: MMs01195385
Type: Neutral
Formula: C25H24FN3O
SMILES:   Fc1ccc(cc1)C(CC(=O)NCc1cccnc1)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C25H24FN3O/c1-2-29-17-23(21-7-3-4-8-24(21)29)22(19-9-11-20(26)12-10-19)14-25(30)28-16-18-6-5-13-27-15-18/h3-13,15,17,22H,2,14,16H2,1H3,(H,28,30)/t22-/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)=76.2081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.485 g/mol  logS: -4.43272  SlogP: 5.5665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164988  Sterimol/B1: 2.41893  Sterimol/B2: 5.27821  Sterimol/B3: 6.63988
  Sterimol/B4: 7.29907  Sterimol/L: 17.4675 
 
 Surface and Volume Properties
  Accessible surface: 702.866  Positive charged surface: 445.053  Negative charged surface: 252.969  Volume: 398.875
  Hydrophobic surface: 619.721  Hydrophilic surface: 83.145
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.