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


IBS-ZINC03984941

 MMsINC code: MMs01873097
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-/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)=55.212 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: 0.161477  Sterimol/B1: 3.07959  Sterimol/B2: 3.75288  Sterimol/B3: 5.04785
  Sterimol/B4: 9.4802  Sterimol/L: 15.2212 
 
 Surface and Volume Properties
  Accessible surface: 666.944  Positive charged surface: 451.042  Negative charged surface: 212.674  Volume: 385.25
  Hydrophobic surface: 473.188  Hydrophilic surface: 193.756
 
 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.