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


PUBCHEM-ZINC05311740

 MMsINC code: MMs03237379
Type: Neutral
Formula: C15H21N5O
SMILES:   O(CC)c1cc(N(CC)CC)ccc1\C=N\n1cnnc1
InChI:   InChI=1/C15H21N5O/c1-4-19(5-2)14-8-7-13(15(9-14)21-6-3)10-18-20-11-16-17-12-20/h7-12H,4-6H2,1-3H3/b18-10+

Download   format file 
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)=84.9887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.367 g/mol  logS: -2.84395  SlogP: 2.4052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615779  Sterimol/B1: 2.0797  Sterimol/B2: 2.89044  Sterimol/B3: 4.59759
  Sterimol/B4: 7.76802  Sterimol/L: 15.2374 
 
 Surface and Volume Properties
  Accessible surface: 553.077  Positive charged surface: 398.747  Negative charged surface: 154.331  Volume: 294.375
  Hydrophobic surface: 401.329  Hydrophilic surface: 151.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.