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


NIH-ZINC03958439

 MMsINC code: MMs02526247
Type: Neutral
Formula: C25H27FN6O2
SMILES:   Fc1ccc(N2CCN(CC2)Cc2nc3N(C)C(=O)NC(=O)c3n2CCc2ccccc2)cc1
InChI:   InChI=1/C25H27FN6O2/c1-29-23-22(24(33)28-25(29)34)32(12-11-18-5-3-2-4-6-18)21(27-23)17-30-13-15-31(16-14-30)20-9-7-19(26)8-10-20/h2-10H,11-17H2,1H3,(H,28,33,34)

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)=105.573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.529 g/mol  logS: -4.49253  SlogP: 3.41947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127421  Sterimol/B1: 2.09587  Sterimol/B2: 3.82406  Sterimol/B3: 4.52417
  Sterimol/B4: 13.3274  Sterimol/L: 16.7426 
 
 Surface and Volume Properties
  Accessible surface: 721.335  Positive charged surface: 469.324  Negative charged surface: 252.011  Volume: 432.375
  Hydrophobic surface: 581.194  Hydrophilic surface: 140.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02526248
NIH-ZINC03958439