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


OTAVA-ZINC05610227

 MMsINC code: MMs02604786
Type: Neutral
Formula: C16H19N3O2
SMILES:   OC(=O)c1cnc2c(cc(N(C)C)cc2)c1N1CCCC1
InChI:   InChI=1/C16H19N3O2/c1-18(2)11-5-6-14-12(9-11)15(19-7-3-4-8-19)13(10-17-14)16(20)21/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,20,21)

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)=177.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.347 g/mol  logS: -2.35002  SlogP: 2.5992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079419  Sterimol/B1: 3.30413  Sterimol/B2: 3.53236  Sterimol/B3: 4.69052
  Sterimol/B4: 6.15346  Sterimol/L: 14.1245 
 
 Surface and Volume Properties
  Accessible surface: 479.316  Positive charged surface: 375.926  Negative charged surface: 101.176  Volume: 274.875
  Hydrophobic surface: 360.219  Hydrophilic surface: 119.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02604787
OTAVA-ZINC05610227