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


NCID-ZINC05519511

 MMsINC code: MMs02470136
Type: Neutral
Formula: C22H22N4O3
SMILES:   O1CC(O)C(O)C1c1nn(c2nc3cc(C)c(cc3nc12)C)-c1ccc(cc1)C
InChI:   InChI=1/C22H22N4O3/c1-11-4-6-14(7-5-11)26-22-19(18(25-26)21-20(28)17(27)10-29-21)23-15-8-12(2)13(3)9-16(15)24-22/h4-9,17,20-21,27-28H,10H2,1-3H3/t17-,20-,21-/m1/s1

Download   format file 
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)=179.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.443 g/mol  logS: -5.32517  SlogP: 2.78256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471796  Sterimol/B1: 2.21354  Sterimol/B2: 3.33984  Sterimol/B3: 3.64552
  Sterimol/B4: 12.7871  Sterimol/L: 15.2065 
 
 Surface and Volume Properties
  Accessible surface: 669.927  Positive charged surface: 441.585  Negative charged surface: 228.342  Volume: 368
  Hydrophobic surface: 534.709  Hydrophilic surface: 135.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.