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


PUBCHEM-ZINC01357732

 MMsINC code: MMs02799148
Type: Neutral
Formula: C14H22N4O
SMILES:   O=C(NCC(C)C)C1CCCN(C1)c1ncccn1
InChI:   InChI=1/C14H22N4O/c1-11(2)9-17-13(19)12-5-3-8-18(10-12)14-15-6-4-7-16-14/h4,6-7,11-12H,3,5,8-10H2,1-2H3,(H,17,19)/t12-/m1/s1

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)=44.3432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.357 g/mol  logS: -2.02907  SlogP: 1.4652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679982  Sterimol/B1: 1.978  Sterimol/B2: 4.61888  Sterimol/B3: 4.75701
  Sterimol/B4: 5.97783  Sterimol/L: 15.0312 
 
 Surface and Volume Properties
  Accessible surface: 526.914  Positive charged surface: 418.628  Negative charged surface: 108.286  Volume: 269.375
  Hydrophobic surface: 425.501  Hydrophilic surface: 101.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.