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


IBS-ZINC05219349

 MMsINC code: MMs01932645
Type: Tautomer
Formula: C23H23FN4O3
SMILES:   Fc1ccc(cc1)C1N(CCN(C)C)C(=O)C(=O)C1C(=O)c1n2c(nc1C)C=CC=C2
InChI:   InChI=1/C23H23FN4O3/c1-14-19(27-11-5-4-6-17(27)25-14)21(29)18-20(15-7-9-16(24)10-8-15)28(13-12-26(2)3)23(31)22(18)30/h4-11,18,20H,12-13H2,1-3H3/t18-,20-/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)=136.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.46 g/mol  logS: -3.65096  SlogP: 2.43672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187978  Sterimol/B1: 2.3992  Sterimol/B2: 2.86223  Sterimol/B3: 6.36151
  Sterimol/B4: 7.6316  Sterimol/L: 15.8339 
 
 Surface and Volume Properties
  Accessible surface: 610.033  Positive charged surface: 380.952  Negative charged surface: 229.081  Volume: 386.25
  Hydrophobic surface: 491.794  Hydrophilic surface: 118.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   
Parent related molecule:


MMs01932641
IBS-ZINC05219349