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


NIH-ZINC04093435

 MMsINC code: MMs02530974
Type: Neutral
Formula: C27H28FN5O3
SMILES:   Fc1cc(N(C(C(=O)NC2CCCC2)c2ccncc2)C(=O)CCC(=O)Nc2cccnc2)ccc1
InChI:   InChI=1/C27H28FN5O3/c28-20-5-3-9-23(17-20)33(25(35)11-10-24(34)31-22-8-4-14-30-18-22)26(19-12-15-29-16-13-19)27(36)32-21-6-1-2-7-21/h3-5,8-9,12-18,21,26H,1-2,6-7,10-11H2,(H,31,34)(H,32,36)/t26-/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)=152.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.551 g/mol  logS: -3.91634  SlogP: 4.2632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617996  Sterimol/B1: 2.53046  Sterimol/B2: 4.02833  Sterimol/B3: 4.9277
  Sterimol/B4: 10.5789  Sterimol/L: 20.4677 
 
 Surface and Volume Properties
  Accessible surface: 782.319  Positive charged surface: 555.971  Negative charged surface: 226.348  Volume: 459.875
  Hydrophobic surface: 672.952  Hydrophilic surface: 109.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.