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


AURORAFEINCHEMIE-ZINC04085597

 MMsINC code: MMs00468157
Type: Neutral
Formula: C19H22N4O3
SMILES:   O(CCNC(=O)C(NC(=O)c1nc(c2[nH]c3c(c2c1)cccc3)C)C)C
InChI:   InChI=1/C19H22N4O3/c1-11-17-14(13-6-4-5-7-15(13)23-17)10-16(21-11)19(25)22-12(2)18(24)20-8-9-26-3/h4-7,10,12,23H,8-9H2,1-3H3,(H,20,24)(H,22,25)/t12-/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)=76.4336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.41 g/mol  logS: -3.51818  SlogP: 1.90542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021402  Sterimol/B1: 1.97482  Sterimol/B2: 3.24759  Sterimol/B3: 3.79565
  Sterimol/B4: 7.90197  Sterimol/L: 21.4695 
 
 Surface and Volume Properties
  Accessible surface: 659.822  Positive charged surface: 439.441  Negative charged surface: 208.411  Volume: 341.375
  Hydrophobic surface: 525.967  Hydrophilic surface: 133.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.