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


COMGENEX-ZINC04607723

 MMsINC code: MMs01151988
Type: Neutral
Formula: C23H25FN4O
SMILES:   Fc1ccc(cc1)-c1nn(c(c1)C(=O)NCCN1CCCC1)-c1ccc(cc1)C
InChI:   InChI=1/C23H25FN4O/c1-17-4-10-20(11-5-17)28-22(23(29)25-12-15-27-13-2-3-14-27)16-21(26-28)18-6-8-19(24)9-7-18/h4-11,16H,2-3,12-15H2,1H3,(H,25,29)

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)=82.6888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.478 g/mol  logS: -5.45219  SlogP: 3.81242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274534  Sterimol/B1: 1.969  Sterimol/B2: 3.08252  Sterimol/B3: 3.16647
  Sterimol/B4: 13.7736  Sterimol/L: 17.9912 
 
 Surface and Volume Properties
  Accessible surface: 707.853  Positive charged surface: 454.063  Negative charged surface: 253.789  Volume: 387.25
  Hydrophobic surface: 654.969  Hydrophilic surface: 52.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01151989
COMGENEX-ZINC04607723