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


IBS-ZINC03984940

 MMsINC code: MMs01873096
Type: Neutral
Formula: C21H24N4O5
SMILES:   O=C1N(C)C(=O)N(C)C(=O)C1=CNC(Cc1c2c([nH]c1)cccc2)C(OC(C)C)=O
InChI:   InChI=1/C21H24N4O5/c1-12(2)30-20(28)17(9-13-10-22-16-8-6-5-7-14(13)16)23-11-15-18(26)24(3)21(29)25(4)19(15)27/h5-8,10-12,17,22-23H,9H2,1-4H3/t17-/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)=52.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.446 g/mol  logS: -3.54677  SlogP: 1.55447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189851  Sterimol/B1: 2.54673  Sterimol/B2: 3.43119  Sterimol/B3: 5.81861
  Sterimol/B4: 11.6801  Sterimol/L: 14.8913 
 
 Surface and Volume Properties
  Accessible surface: 695.518  Positive charged surface: 476.883  Negative charged surface: 215.256  Volume: 383.125
  Hydrophobic surface: 497.116  Hydrophilic surface: 198.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:  
   

Ions/Tautomers related molecules: no related molecules available.