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


PUBCHEM-ZINC05929904

 MMsINC code: MMs03448771
Type: Neutral
Formula: C21H27FN4O4
SMILES:   Fc1c(N2CC(CC2)C(NC)C)c(OC)c2N(C=C(C(O)=O)C(=O)c2c1N)C1CC1
InChI:   InChI=1/C21H27FN4O4/c1-10(24-2)11-6-7-25(8-11)18-15(22)16(23)14-17(20(18)30-3)26(12-4-5-12)9-13(19(14)27)21(28)29/h9-12,24H,4-8,23H2,1-3H3,(H,28,29)/t10-,11+/m1/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)=238.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.469 g/mol  logS: -3.11116  SlogP: 1.9843  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0585503  Sterimol/B1: 3.67174  Sterimol/B2: 3.94071  Sterimol/B3: 4.02905
  Sterimol/B4: 6.73184  Sterimol/L: 18.3079 
 
 Surface and Volume Properties
  Accessible surface: 641.092  Positive charged surface: 487.129  Negative charged surface: 153.963  Volume: 382.625
  Hydrophobic surface: 382.774  Hydrophilic surface: 258.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.