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


PUBCHEM-ZINC04966140

 MMsINC code: MMs03186557
Type: Neutral
Formula: C14H22N4O
SMILES:   O=C(NC(C)(C)C)C1CCCN(C1)c1ncccn1
InChI:   InChI=1/C14H22N4O/c1-14(2,3)17-12(19)11-6-4-9-18(10-11)13-15-7-5-8-16-13/h5,7-8,11H,4,6,9-10H2,1-3H3,(H,17,19)/t11-/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)=59.1079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.357 g/mol  logS: -2.27995  SlogP: 1.6077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726659  Sterimol/B1: 1.99134  Sterimol/B2: 4.12306  Sterimol/B3: 4.78826
  Sterimol/B4: 6.22417  Sterimol/L: 14.7141 
 
 Surface and Volume Properties
  Accessible surface: 513.379  Positive charged surface: 401.022  Negative charged surface: 112.357  Volume: 267.375
  Hydrophobic surface: 409.242  Hydrophilic surface: 104.137
 
 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.