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


IBS-ZINC00518984

 MMsINC code: MMs01744186
Type: Neutral
Formula: C16H22N4O4
SMILES:   O(C)c1cc(ccc1O)C1N(C)C(=O)NC2N(C)C(=O)NC(C12)C
InChI:   InChI=1/C16H22N4O4/c1-8-12-13(9-5-6-10(21)11(7-9)24-4)19(2)16(23)18-14(12)20(3)15(22)17-8/h5-8,12-14,21H,1-4H3,(H,17,22)(H,18,23)/t8-,12-,13+,14+/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)=85.8024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.376 g/mol  logS: -1.44442  SlogP: 1.1782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27849  Sterimol/B1: 2.76191  Sterimol/B2: 3.5561  Sterimol/B3: 5.11467
  Sterimol/B4: 7.61732  Sterimol/L: 13.6132 
 
 Surface and Volume Properties
  Accessible surface: 523.802  Positive charged surface: 407.535  Negative charged surface: 116.268  Volume: 298.75
  Hydrophobic surface: 339.717  Hydrophilic surface: 184.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.