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ASINEX-ZINC04677260

 MMsINC code: MMs00359253
Type: Neutral
Formula: C13H26N2O2
SMILES:   O1CCN(CC1)C(=O)NC(CCCC(C)C)C
InChI:   InChI=1/C13H26N2O2/c1-11(2)5-4-6-12(3)14-13(16)15-7-9-17-10-8-15/h11-12H,4-10H2,1-3H3,(H,14,16)/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.4496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.363 g/mol  logS: -2.70689  SlogP: 2.243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112011  Sterimol/B1: 2.07991  Sterimol/B2: 2.95662  Sterimol/B3: 5.33174
  Sterimol/B4: 6.49113  Sterimol/L: 14.8138 
 
 Surface and Volume Properties
  Accessible surface: 519.717  Positive charged surface: 418.734  Negative charged surface: 100.983  Volume: 262.75
  Hydrophobic surface: 416.271  Hydrophilic surface: 103.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.