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


IBS-ZINC05197854

 MMsINC code: MMs01928877
Type: Tautomer
Formula: C23H23FN4O3
SMILES:   Fc1cc(ccc1)C1N(CCN(C)C)C(=O)C(O)=C1C(=O)c1n2c(nc1C)C=CC=C2
InChI:   InChI=1/C23H23FN4O3/c1-14-19(27-10-5-4-9-17(27)25-14)21(29)18-20(15-7-6-8-16(24)13-15)28(12-11-26(2)3)23(31)22(18)30/h4-10,13,20,30H,11-12H2,1-3H3/t20-/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)=90.5456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.46 g/mol  logS: -3.75262  SlogP: 3.06352  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.140003  Sterimol/B1: 2.36308  Sterimol/B2: 4.13923  Sterimol/B3: 5.03541
  Sterimol/B4: 9.65137  Sterimol/L: 17.1937 
 
 Surface and Volume Properties
  Accessible surface: 668.091  Positive charged surface: 414.723  Negative charged surface: 253.369  Volume: 393.875
  Hydrophobic surface: 554.848  Hydrophilic surface: 113.243
 
 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:  
   
Parent related molecule:


MMs01928876
IBS-ZINC05197854