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


IBS-ZINC05219303

 MMsINC code: MMs01932603
Type: Tautomer
Formula: C23H23FN4O3
SMILES:   Fc1ccccc1C1N(CCN(C)C)C(=O)C(=O)C1C(=O)c1n2c(nc1C)C=CC=C2
InChI:   InChI=1/C23H23FN4O3/c1-14-19(27-11-7-6-10-17(27)25-14)21(29)18-20(15-8-4-5-9-16(15)24)28(13-12-26(2)3)23(31)22(18)30/h4-11,18,20H,12-13H2,1-3H3/t18-,20-/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)=120.198 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: 0.198839  Sterimol/B1: 3.38593  Sterimol/B2: 4.88527  Sterimol/B3: 5.56799
  Sterimol/B4: 8.10313  Sterimol/L: 15.6734 
 
 Surface and Volume Properties
  Accessible surface: 633.123  Positive charged surface: 406.477  Negative charged surface: 226.646  Volume: 387.625
  Hydrophobic surface: 518.677  Hydrophilic surface: 114.446
 
 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:


MMs01932599
IBS-ZINC05219303