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


ASINEX-ZINC00104924

 MMsINC code: MMs00075759
Type: Neutral
Formula: C11H18N4O2
SMILES:   O=C1N(C)C(=O)N(C=2NCN(CC1=2)CCC)C
InChI:   InChI=1/C11H18N4O2/c1-4-5-15-6-8-9(12-7-15)13(2)11(17)14(3)10(8)16/h12H,4-7H2,1-3H3

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)=-18.8957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.291 g/mol  logS: -0.61357  SlogP: -0.0055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390821  Sterimol/B1: 2.82075  Sterimol/B2: 3.39398  Sterimol/B3: 4.1301
  Sterimol/B4: 4.9613  Sterimol/L: 14.2922 
 
 Surface and Volume Properties
  Accessible surface: 451.21  Positive charged surface: 368.903  Negative charged surface: 82.3068  Volume: 228.5
  Hydrophobic surface: 320.431  Hydrophilic surface: 130.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.