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


AURORAFEINCHEMIE-ZINC02229092

 MMsINC code: MMs00452134
Type: Neutral
Formula: C18H22N4O4
SMILES:   O=C1N(N=Nc2c1cccc2)CC1CCC(CC1)C(=O)NC(C(O)=O)C
InChI:   InChI=1/C18H22N4O4/c1-11(18(25)26)19-16(23)13-8-6-12(7-9-13)10-22-17(24)14-4-2-3-5-15(14)20-21-22/h2-5,11-13H,6-10H2,1H3,(H,19,23)(H,25,26)/t11-,12-,13+/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)=72.4863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.398 g/mol  logS: -3.03907  SlogP: 2.5368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062946  Sterimol/B1: 3.26605  Sterimol/B2: 4.19774  Sterimol/B3: 5.14772
  Sterimol/B4: 5.30332  Sterimol/L: 17.438 
 
 Surface and Volume Properties
  Accessible surface: 599.101  Positive charged surface: 369.421  Negative charged surface: 229.681  Volume: 330
  Hydrophobic surface: 436.851  Hydrophilic surface: 162.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00452135
AURORAFEINCHEMIE-ZINC02229092