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


IBS-ZINC05219348

 MMsINC code: MMs01932635
Type: Tautomer
Formula: C23H23FN4O3
SMILES:   Fc1ccc(cc1)C\1N(CCN(C)C)C(=O)C(=O)/C/1=C(/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/h4-11,20,29H,12-13H2,1-3H3/b21-18-/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)=98.4059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.46 g/mol  logS: -3.75262  SlogP: 2.90692  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.258983  Sterimol/B1: 4.25005  Sterimol/B2: 5.24461  Sterimol/B3: 5.51385
  Sterimol/B4: 8.22864  Sterimol/L: 14.5395 
 
 Surface and Volume Properties
  Accessible surface: 639.786  Positive charged surface: 396.172  Negative charged surface: 243.615  Volume: 392.125
  Hydrophobic surface: 520.392  Hydrophilic surface: 119.394
 
 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:


MMs01932633
IBS-ZINC05219348