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


PUBCHEM-ZINC05921135

 MMsINC code: MMs03443966
Type: Neutral
Formula: C19H24N6O3
SMILES:   O(CC)c1ccc(cc1)\C=N\Nc1nc2N(C)C(=O)NC(=O)c2n1CC(C)C
InChI:   InChI=1/C19H24N6O3/c1-5-28-14-8-6-13(7-9-14)10-20-23-18-21-16-15(25(18)11-12(2)3)17(26)22-19(27)24(16)4/h6-10,12H,5,11H2,1-4H3,(H,21,23)(H,22,26,27)/b20-10+

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)=30.2338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.44 g/mol  logS: -4.12643  SlogP: 2.9498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220961  Sterimol/B1: 3.2267  Sterimol/B2: 3.35942  Sterimol/B3: 5.69592
  Sterimol/B4: 6.55377  Sterimol/L: 18.383 
 
 Surface and Volume Properties
  Accessible surface: 678.671  Positive charged surface: 477.855  Negative charged surface: 200.816  Volume: 365.375
  Hydrophobic surface: 446.123  Hydrophilic surface: 232.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.