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


NIH-ZINC06577987

 MMsINC code: MMs02542324
Type: Neutral
Formula: C27H30FN5O2
SMILES:   Fc1ccccc1N1CCN(CC1)CCCNC(=O)c1n(c-2c(c1)C(=O)N(c1c-2cccc1)C)
C
InChI:   InChI=1/C27H30FN5O2/c1-30-24(18-20-25(30)19-8-3-5-10-22(19)31(2)27(20)35)26(34)29-12-7-13-32-14-16-33(17-15-32)23-11-6-4-9-21(23)28/h3-6,8-11,18H,7,12-17H2,1-2H3,(H,29,34)

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)=196.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.568 g/mol  logS: -4.90007  SlogP: 3.7225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187414  Sterimol/B1: 3.09335  Sterimol/B2: 3.79005  Sterimol/B3: 5.32207
  Sterimol/B4: 6.06907  Sterimol/L: 23.0069 
 
 Surface and Volume Properties
  Accessible surface: 779.474  Positive charged surface: 527.618  Negative charged surface: 251.857  Volume: 452.25
  Hydrophobic surface: 673.563  Hydrophilic surface: 105.911
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02542325
NIH-ZINC06577987