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ASINEX-ZINC01053497

 MMsINC code: MMs00228185
Type: Neutral
Formula: C14H19N3O4
SMILES:   O1CCCC1C(=O)N1CCN(CC1)C(=O)c1noc(c1)C
InChI:   InChI=1/C14H19N3O4/c1-10-9-11(15-21-10)13(18)16-4-6-17(7-5-16)14(19)12-3-2-8-20-12/h9,12H,2-8H2,1H3/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.323 g/mol  logS: -1.44812  SlogP: 0.44642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394654  Sterimol/B1: 2.79237  Sterimol/B2: 3.79805  Sterimol/B3: 3.80138
  Sterimol/B4: 4.4585  Sterimol/L: 17.3725 
 
 Surface and Volume Properties
  Accessible surface: 519.298  Positive charged surface: 357.308  Negative charged surface: 161.99  Volume: 268.875
  Hydrophobic surface: 419.209  Hydrophilic surface: 100.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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
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Ions/Tautomers related molecules: no related molecules available.